ID: ALA1204095

Max Phase: Preclinical

Molecular Formula: C28H29ClFN3O4

Molecular Weight: 489.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(O)c(C(=O)c2ccc(/C=C/[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F.Cl

Standard InChI:  InChI=1S/C28H28FN3O4.ClH/c1-36-24-11-10-23(33)25(26(24)29)27(34)20-8-5-18(6-9-20)4-7-19-3-2-14-31-17-22(19)32-28(35)21-12-15-30-16-13-21;/h4-13,15-16,19,22,31,33H,2-3,14,17H2,1H3,(H,32,35);1H/b7-4+;/t19-,22+;/m0./s1

Standard InChI Key:  BLLPCMVLAALVKN-ZKYKCJAYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 489.55

Molecular Weight (Monoisotopic): 489.2064

AlogP: 3.98

#Rotatable Bonds: 7

Polar Surface Area: 100.55

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.89

CX Basic pKa: 9.85

CX LogP: 3.16

CX LogD: 3.08

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -0.06

References

1. Breitenlechner CB, Wegge T, Berillon L, Graul K, Marzenell K, Friebe WG, Thomas U, Schumacher R, Huber R, Engh RA, Masjost B..  (2004)  Structure-based optimization of novel azepane derivatives as PKB inhibitors.,  47  (6): [PMID:14998327] [10.1021/jm0310479]

Source

Source(1):

• Scientific Literature