ID: ALA2419604

Max Phase: Preclinical

Molecular Formula: C24H30N6O2

Molecular Weight: 434.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1n[nH]c2c(C)cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12

Standard InChI:  InChI=1S/C24H30N6O2/c1-14-10-16(11-18-15(2)26-27-19(14)18)22(32)29-8-6-24(7-9-29)12-17-13-30(23(3,4)5)28-20(17)21(31)25-24/h10-11,13H,6-9,12H2,1-5H3,(H,25,31)(H,26,27)

Standard InChI Key:  OKKCPHYWOXLRTH-UHFFFAOYSA-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: 434.54

Molecular Weight (Monoisotopic): 434.2430

AlogP: 3.09

#Rotatable Bonds: 1

Polar Surface Area: 95.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.79

CX Basic pKa: 2.79

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.62

Np Likeness Score: -1.06

References

1. Griffith DA, Dow RL, Huard K, Edmonds DJ, Bagley SW, Polivkova J, Zeng D, Garcia-Irizarry CN, Southers JA, Esler W, Amor P, Loomis K, McPherson K, Bahnck KB, Préville C, Banks T, Moore DE, Mathiowetz AM, Menhaji-Klotz E, Smith AC, Doran SD, Beebe DA, Dunn MF..  (2013)  Spirolactam-based acetyl-CoA carboxylase inhibitors: toward improved metabolic stability of a chromanone lead structure.,  56  (17): [PMID:23981033] [10.1021/jm401033t]

Source

Source(1):

• Scientific Literature