ID: ALA4761105

Max Phase: Preclinical

Molecular Formula: C25H30N2O3

Molecular Weight: 406.53

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C25H30N2O3/c1-16(2)27-23-12-11-21(30-20-9-7-19(8-10-20)25(28)29)15-22(23)26-24(27)14-18-6-4-5-17(3)13-18/h4-6,11-13,15-16,19-20H,7-10,14H2,1-3H3,(H,28,29)/t19-,20+

Standard InChI Key:  VBSKESPPIBYMNP-BGYRXZFFSA-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: 406.53

Molecular Weight (Monoisotopic): 406.2256

AlogP: 5.54

#Rotatable Bonds: 6

Polar Surface Area: 64.35

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.20

CX Basic pKa: 5.90

CX LogP: 4.16

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.58

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