This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Nerofe
- DrugBank Accession Number
- DB14786
- Background
Nerofe is under investigation in clinical trial NCT03059615 (A Phase 2a, Open-Label, Two Stage Study of Nerofe or Nerofe With Doxorubicin in Subjects With AML or MDS).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Nerofe (DB14786)
- Weight
- Average: 1897.215
Monoisotopic: 1895.972275638 - Chemical Formula
- C96H129N21O20
- Synonyms
- TRP-TRP-THR-PHE-PHE-LEU-PRO-SER-THR-LEU-TRP-GLU-ARG-LYS, (ALL D)-
- tumor-cells apoptosis factor
- tumor-cells apoptosis factor hormone-peptide
- WWTFFLPSTLWERK, (ALL D)-
- External IDs
- TCAPF
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- SR717JCM7M
- CAS number
- 1311294-45-7
- InChI Key
- FNQVICDIQNFNHD-AXBBNSRTSA-N
- InChI
- InChI=1S/C96H129N21O20/c1-52(2)41-71(85(126)110-74(46-59-49-103-66-31-17-14-28-62(59)66)88(129)106-69(36-37-79(121)122)84(125)105-68(34-21-39-101-96(99)100)83(124)107-70(95(136)137)33-19-20-38-97)111-92(133)81(55(6)120)116-90(131)77(51-118)114-91(132)78-35-22-40-117(78)94(135)76(42-53(3)4)113-87(128)72(43-56-23-9-7-10-24-56)109-86(127)73(44-57-25-11-8-12-26-57)112-93(134)80(54(5)119)115-89(130)75(47-60-50-104-67-32-18-15-29-63(60)67)108-82(123)64(98)45-58-48-102-65-30-16-13-27-61(58)65/h7-18,23-32,48-50,52-55,64,68-78,80-81,102-104,118-120H,19-22,33-47,51,97-98H2,1-6H3,(H,105,125)(H,106,129)(H,107,124)(H,108,123)(H,109,127)(H,110,126)(H,111,133)(H,112,134)(H,113,128)(H,114,132)(H,115,130)(H,116,131)(H,121,122)(H,136,137)(H4,99,100,101)/t54-,55-,64-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,81-/m1/s1
- IUPAC Name
- (2R)-6-amino-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R,3R)-2-[(2R)-2-{[(2R)-1-[(2R)-2-[(2R)-2-[(2R)-2-[(2R,3R)-2-[(2R)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-phenylpropanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-hydroxybutanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-carboxybutanamido]-5-carbamimidamidopentanamido]hexanoic acid
- SMILES
- CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](NC(=O)[C@@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](N)CC1=CNC2=C1C=CC=C2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCCN)C(O)=O
References
- General References
- Not Available
- External Links
- ChemSpider
- 64854645
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Withdrawn Treatment Acute Myeloid Leukemia / Myelodysplastic Syndrome 1 1 Completed Treatment Cancer 1 1 Recruiting Treatment Acute Myeloid Leukemia / Advanced Myelodysplastic Syndromes 1 1 Recruiting Treatment KRAS Mutation-Related Tumors / Solid Tumors 1 1, 2 Withdrawn Treatment Ovarian Cancer Metastatic / Triple-Negative Breast Cancer 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0111 mg/mL ALOGPS logP -0.76 ALOGPS logP -3.8 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 3.31 Chemaxon pKa (Strongest Basic) 11.47 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 25 Chemaxon Hydrogen Donor Count 25 Chemaxon Polar Surface Area 666.11 Å2 Chemaxon Rotatable Bond Count 54 Chemaxon Refractivity 511.75 m3·mol-1 Chemaxon Polarizability 199.41 Å3 Chemaxon Number of Rings 9 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at May 20, 2019 14:26 / Updated at July 18, 2023 22:57