ID: ALA4748671

Max Phase: Preclinical

Molecular Formula: C24H26N4O3

Molecular Weight: 418.50

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](c5noc(=O)[nH]5)CC4)ccc3n2C)c1

Standard InChI:  InChI=1S/C24H26N4O3/c1-15-4-3-5-16(12-15)13-22-25-20-14-19(10-11-21(20)28(22)2)30-18-8-6-17(7-9-18)23-26-24(29)31-27-23/h3-5,10-12,14,17-18H,6-9,13H2,1-2H3,(H,26,27,29)/t17-,18+

Standard InChI Key:  TUFQHDAXEXCQEW-HDICACEKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 418.50

Molecular Weight (Monoisotopic): 418.2005

AlogP: 4.25

#Rotatable Bonds: 5

Polar Surface Area: 85.94

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.29

CX Basic pKa: 5.68

CX LogP: 4.33

CX LogD: 4.01

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -1.04

References

1. Hayashi K,Kondo N,Omori N,Yoshimoto R,Hato M,Shigaki S,Nagasawa A,Ito M,Okuno T.  (2021)  Discovery of a benzimidazole series as the first highly potent and selective ACSL1 inhibitors.,  33  [PMID:33285268] [10.1016/j.bmcl.2020.127722]

Source

Source(1):

• Scientific Literature