Canfosfamide hydrochlorideProduct ingredient for Canfosfamide

Name
Canfosfamide hydrochloride
Drug Entry
Canfosfamide

Canfosfamide is an active agent in chemotherapy-resistant ovarian cancer.

Accession Number
DBSALT000827
Structure
Synonyms
Canfosfamide HCl / Canfosfamide hydrochloride
External IDs
TER 286 / TER286 / TLK 286 / TLK286
UNII
1LI341K7NQ
CAS Number
439943-59-6
Weight
Average: 823.935
Monoisotopic: 821.075438294
Chemical Formula
C26H41Cl5N5O10PS
InChI Key
NECZZOFFLFZNHL-XVGZVFJZSA-N
InChI
InChI=1S/C26H40Cl4N5O10PS.ClH/c27-8-12-34(13-9-28)46(42,35(14-10-29)15-11-30)45-16-17-47(43,44)18-21(32-22(36)7-6-20(31)25(38)39)24(37)33-23(26(40)41)19-4-2-1-3-5-19;/h1-5,20-21,23H,6-18,31H2,(H,32,36)(H,33,37)(H,38,39)(H,40,41);1H/t20-,21-,23+;/m0./s1
IUPAC Name
(2S)-2-amino-4-{[(1R)-2-[2-({bis[bis(2-chloroethyl)amino]phosphoryl}oxy)ethanesulfonyl]-1-{[(R)-carboxy(phenyl)methyl]carbamoyl}ethyl]carbamoyl}butanoic acid hydrochloride
SMILES
Cl.N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)C(=O)N[C@@H](C(O)=O)C1=CC=CC=C1)C(O)=O
PubChem Compound
5312108
ChemSpider
4471542
ChEMBL
CHEMBL2107319
Predicted Properties
PropertyValueSource
Water Solubility0.0385 mg/mLALOGPS
logP-1ALOGPS
logP-2.9Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)1.37Chemaxon
pKa (Strongest Basic)9.26Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area225.74 Å2Chemaxon
Rotatable Bond Count25Chemaxon
Refractivity175.76 m3·mol-1Chemaxon
Polarizability74.19 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon