ID: ALA4749130

Max Phase: Preclinical

Molecular Formula: C23H26N6O

Molecular Weight: 402.50

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](c5nnn[nH]5)CC4)ccc3n2C)c1

Standard InChI:  InChI=1S/C23H26N6O/c1-15-4-3-5-16(12-15)13-22-24-20-14-19(10-11-21(20)29(22)2)30-18-8-6-17(7-9-18)23-25-27-28-26-23/h3-5,10-12,14,17-18H,6-9,13H2,1-2H3,(H,25,26,27,28)/t17-,18+

Standard InChI Key:  CIRKBUPKWHTTOT-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: 402.50

Molecular Weight (Monoisotopic): 402.2168

AlogP: 4.09

#Rotatable Bonds: 5

Polar Surface Area: 81.51

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.92

CX Basic pKa: 6.00

CX LogP: 3.21

CX LogD: 2.83

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -1.24

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