ID: ALA4787746

Max Phase: Preclinical

Molecular Formula: C23H25ClN2O3

Molecular Weight: 412.92

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)cc(Cl)c3n2C)c1

Standard InChI:  InChI=1S/C23H25ClN2O3/c1-14-4-3-5-15(10-14)11-21-25-20-13-18(12-19(24)22(20)26(21)2)29-17-8-6-16(7-9-17)23(27)28/h3-5,10,12-13,16-17H,6-9,11H2,1-2H3,(H,27,28)/t16-,17+

Standard InChI Key:  KZJMKWACDDUDTK-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: 412.92

Molecular Weight (Monoisotopic): 412.1554

AlogP: 5.15

#Rotatable Bonds: 5

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: 3.98

CX Basic pKa: 5.87

CX LogP: 3.91

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -0.69

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