4-(2-Fluoro-6-hydroxy-3-methoxy-benzoyl)-benzoic acid (R)-3-[(pyridine-4-carbonyl)-amino]-azepan-4-yl ester; Dihydrochloride

ID: ALA3216643

Chembl Id: CHEMBL3216643

PubChem CID: 90664901

Max Phase: Preclinical

Molecular Formula: C27H28Cl2FN3O6

Molecular Weight: 507.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(O)c(C(=O)c2ccc(C(=O)O[C@@H]3CCCNCC3NC(=O)c3ccncc3)cc2)c1F.Cl.Cl

Standard InChI:  InChI=1S/C27H26FN3O6.2ClH/c1-36-22-9-8-20(32)23(24(22)28)25(33)16-4-6-18(7-5-16)27(35)37-21-3-2-12-30-15-19(21)31-26(34)17-10-13-29-14-11-17;;/h4-11,13-14,19,21,30,32H,2-3,12,15H2,1H3,(H,31,34);2*1H/t19?,21-;;/m1../s1

Standard InChI Key:  SFIKSHYGNCKRHX-DLMYGVGNSA-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

Calculated Properties

Molecular Weight: 507.52

Molecular Weight (Monoisotopic): 507.1806

AlogP: 2.87

#Rotatable Bonds: 7

Polar Surface Area: 126.85

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.88

CX Basic pKa: 9.60

CX LogP: 2.47

CX LogD: 2.40

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -0.01

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