ID: ALA4752206

Max Phase: Preclinical

Molecular Formula: C23H26N2O3

Molecular Weight: 378.47

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccccc1Cc1nc2cc(O[C@H]3CC[C@@H](C(=O)O)CC3)ccc2n1C

Standard InChI:  InChI=1S/C23H26N2O3/c1-15-5-3-4-6-17(15)13-22-24-20-14-19(11-12-21(20)25(22)2)28-18-9-7-16(8-10-18)23(26)27/h3-6,11-12,14,16,18H,7-10,13H2,1-2H3,(H,26,27)/t16-,18+

Standard InChI Key:  HSVUNFQRFYIXGF-MAEOIBBWSA-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: 378.47

Molecular Weight (Monoisotopic): 378.1943

AlogP: 4.49

#Rotatable Bonds: 5

Polar Surface Area: 64.35

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.20

CX Basic pKa: 5.96

CX LogP: 3.37

CX LogD: 2.04

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -0.81

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