ID: ALA4791698

Max Phase: Preclinical

Molecular Formula: C23H26N2O4

Molecular Weight: 394.47

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(COc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)c1

Standard InChI:  InChI=1S/C23H26N2O4/c1-15-4-3-5-16(12-15)14-28-23-24-20-13-19(10-11-21(20)25(23)2)29-18-8-6-17(7-9-18)22(26)27/h3-5,10-13,17-18H,6-9,14H2,1-2H3,(H,26,27)/t17-,18+

Standard InChI Key:  KWKLIUZZSNHQPG-HDICACEKSA-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: 394.47

Molecular Weight (Monoisotopic): 394.1893

AlogP: 4.48

#Rotatable Bonds: 6

Polar Surface Area: 73.58

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.26

CX Basic pKa: 3.16

CX LogP: 4.83

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -0.65

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