ID: ALA4744155

Max Phase: Preclinical

Molecular Formula: C21H23N3O3

Molecular Weight: 365.43

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1c(Cc2cccnc2)nc2cc(O[C@H]3CC[C@@H](C(=O)O)CC3)ccc21

Standard InChI:  InChI=1S/C21H23N3O3/c1-24-19-9-8-17(27-16-6-4-15(5-7-16)21(25)26)12-18(19)23-20(24)11-14-3-2-10-22-13-14/h2-3,8-10,12-13,15-16H,4-7,11H2,1H3,(H,25,26)/t15-,16+

Standard InChI Key:  TYOZJDXWXLPXQO-IYBDPMFKSA-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: 365.43

Molecular Weight (Monoisotopic): 365.1739

AlogP: 3.58

#Rotatable Bonds: 5

Polar Surface Area: 77.24

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.15

CX Basic pKa: 6.01

CX LogP: 1.42

CX LogD: 0.39

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -0.82

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