Mrv1909 12281917412D          

 30 33  0  0  0  0            999 V2000
    0.7970   -2.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -2.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -3.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -2.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -1.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -3.1428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959   -2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -0.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234    1.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    2.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769    0.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362    1.2410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3494    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7827   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959   -0.4160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494    2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494    3.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  6  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12218

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1(CCN(CC1)C1=C2C=CNC2=NC=N1)C(=O)N[C@@H](CCO)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1

> <INCHI_KEY>
JDUBGYFRJFOXQC-KRWDZBQOSA-N

> <FORMULA>
C21H25ClN6O2

> <MOLECULAR_WEIGHT>
428.915

> <EXACT_MASS>
428.172751781

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6688950529137534

> <JCHEM_AVERAGE_POLARIZABILITY>
44.785148221568704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxamide

> <JCHEM_LOGP>
1.3106451886666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.81453528738374

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.034799269496993

> <JCHEM_PKA_STRONGEST_BASIC>
8.329386751761671

> <JCHEM_POLAR_SURFACE_AREA>
120.16000000000001

> <JCHEM_REFRACTIVITY>
116.97389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12218

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Capivasertib

> <SYNONYMS>
Capivasertib; Capivasertibum

> <PRODUCTS>
Truqap

$$$$