ID: ALA4797544

Max Phase: Preclinical

Molecular Formula: C22H25N3O3

Molecular Weight: 379.46

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(Cc2nc3nc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)c1

Standard InChI:  InChI=1S/C22H25N3O3/c1-14-4-3-5-15(12-14)13-19-23-21-18(25(19)2)10-11-20(24-21)28-17-8-6-16(7-9-17)22(26)27/h3-5,10-12,16-17H,6-9,13H2,1-2H3,(H,26,27)/t16-,17+

Standard InChI Key:  JPJVTSFZKBWLKE-CALCHBBNSA-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: 379.46

Molecular Weight (Monoisotopic): 379.1896

AlogP: 3.89

#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: 2.88

CX LogP: 4.23

CX LogD: 1.43

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.73

Np Likeness Score: -0.68

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