ID: ALA2436226

Max Phase: Preclinical

Molecular Formula: C29H32ClN5O3

Molecular Weight: 497.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.Cl

Standard InChI:  InChI=1S/C29H31N5O3.ClH/c1-17-10-12-22-8-6-7-9-23(22)24(17)16-33-25-13-11-21(15-30)14-26(25)34(20(4)35)19(3)27(29(33)37)32-28(36)18(2)31-5;/h6-14,18-19,27,31H,16H2,1-5H3,(H,32,36);1H/t18-,19-,27-;/m0./s1

Standard InChI Key:  BIAWVZMEBADAPM-MJFWUJRASA-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: 497.60

Molecular Weight (Monoisotopic): 497.2427

AlogP: 3.40

#Rotatable Bonds: 5

Polar Surface Area: 105.54

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.99

CX Basic pKa: 8.60

CX LogP: 2.69

CX LogD: 1.46

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.56

Np Likeness Score: -0.55

References

1. Kester RF, Donnell AF, Lou Y, Remiszewski SW, Lombardo LJ, Chen S, Le NT, Lo J, Moliterni JA, Han X, Hogg JH, Liang W, Michoud C, Rupert KC, Mischke S, Le K, Weisel M, Janson CA, Lukacs CM, Fretland AJ, Hong K, Polonskaia A, Gao L, Li S, Solis DS, Aguilar D, Tardell C, Dvorozniak M, Tannu S, Lee EC, Schutt AD, Goggin B..  (2013)  Optimization of benzodiazepinones as selective inhibitors of the X-linked inhibitor of apoptosis protein (XIAP) second baculovirus IAP repeat (BIR2) domain.,  56  (20): [PMID:24093940] [10.1021/jm400732v]

Source

Source(1):

• Scientific Literature