ID: ALA2431766

Max Phase: Preclinical

Molecular Formula: C29H33BrClN3O5

Molecular Weight: 582.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCOCC2.Cl

Standard InChI:  InChI=1S/C29H32BrN3O5.ClH/c1-18(31-2)27(34)32-26-28(35)33(17-22-21-10-9-20(30)16-19(21)8-11-24(22)36-3)23-6-4-5-7-25(23)38-29(26)12-14-37-15-13-29;/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34);1H/t18-,26+;/m0./s1

Standard InChI Key:  POHXLIGBDVISNP-RJEJWSCMSA-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: 582.49

Molecular Weight (Monoisotopic): 581.1525

AlogP: 4.18

#Rotatable Bonds: 6

Polar Surface Area: 89.13

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.99

CX Basic pKa: 8.60

CX LogP: 3.14

CX LogD: 1.91

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.45

Np Likeness Score: -0.27

References

1. Donnell AF, Michoud C, Rupert KC, Han X, Aguilar D, Frank KB, Fretland AJ, Gao L, Goggin B, Hogg JH, Hong K, Janson CA, Kester RF, Kong N, Le K, Li S, Liang W, Lombardo LJ, Lou Y, Lukacs CM, Mischke S, Moliterni JA, Polonskaia A, Schutt AD, Solis DS, Specian A, Taylor RT, Weisel M, Remiszewski SW..  (2013)  Benzazepinones and benzoxazepinones as antagonists of inhibitor of apoptosis proteins (IAPs) selective for the second baculovirus IAP repeat (BIR2) domain.,  56  (20): [PMID:24083782] [10.1021/jm400731m]

Source

Source(1):

• Scientific Literature