ID: ALA4755109

Max Phase: Preclinical

Molecular Formula: C23H26N2O3

Molecular Weight: 378.47

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(Cn2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3c2C)c1

Standard InChI:  InChI=1S/C23H26N2O3/c1-15-4-3-5-17(12-15)14-25-16(2)21-11-10-20(13-22(21)24-25)28-19-8-6-18(7-9-19)23(26)27/h3-5,10-13,18-19H,6-9,14H2,1-2H3,(H,26,27)/t18-,19+

Standard InChI Key:  NOKNSNBXUZHFKO-KDURUIRLSA-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: 4.72

#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: 4.21

CX Basic pKa: 1.94

CX LogP: 5.08

CX LogD: 2.05

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -0.89

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