ID: ALA461456

Max Phase: Preclinical

Molecular Formula: C28H37N5O3

Molecular Weight: 491.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@H]1CN(C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O

Standard InChI:  InChI=1S/C28H37N5O3/c1-19(29-2)26(34)30-23-18-32(3)17-16-22-14-15-24(33(22)28(23)36)27(35)31-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,19,22-25,29H,14-18H2,1-3H3,(H,30,34)(H,31,35)/t19-,22+,23-,24-/m0/s1

Standard InChI Key:  LTSMFEKJLOPVQW-UQAQOTMJSA-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: 491.64

Molecular Weight (Monoisotopic): 491.2896

AlogP: 1.68

#Rotatable Bonds: 7

Polar Surface Area: 93.78

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.22

CX Basic pKa: 8.75

CX LogP: 1.59

CX LogD: -0.32

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.55

Np Likeness Score: -0.60

References

1. Peng Y, Sun H, Nikolovska-Coleska Z, Qiu S, Yang CY, Lu J, Cai Q, Yi H, Kang S, Yang D, Wang S..  (2008)  Potent, orally bioavailable diazabicyclic small-molecule mimetics of second mitochondria-derived activator of caspases.,  51  (24): [PMID:19049347] [10.1021/jm801254r]

Source

Source(1):

• Scientific Literature