ID: ALA4751045

Max Phase: Preclinical

Molecular Formula: C23H27N3O2

Molecular Weight: 377.49

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C23H27N3O2/c1-15-4-3-5-16(12-15)13-22-25-20-14-19(10-11-21(20)26(22)2)28-18-8-6-17(7-9-18)23(24)27/h3-5,10-12,14,17-18H,6-9,13H2,1-2H3,(H2,24,27)/t17-,18+

Standard InChI Key:  KGYSDBXPMZPSKZ-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: 377.49

Molecular Weight (Monoisotopic): 377.2103

AlogP: 3.90

#Rotatable Bonds: 5

Polar Surface Area: 70.14

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.96

CX LogP: 4.01

CX LogD: 4.00

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.73

Np Likeness Score: -1.08

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