ID: ALA4746996

Max Phase: Preclinical

Molecular Formula: C24H26N2O4

Molecular Weight: 406.48

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1c(Cc2ccc3c(c2)OCC3)nc2cc(O[C@H]3CC[C@@H](C(=O)O)CC3)ccc21

Standard InChI:  InChI=1S/C24H26N2O4/c1-26-21-9-8-19(30-18-6-4-17(5-7-18)24(27)28)14-20(21)25-23(26)13-15-2-3-16-10-11-29-22(16)12-15/h2-3,8-9,12,14,17-18H,4-7,10-11,13H2,1H3,(H,27,28)/t17-,18+

Standard InChI Key:  POCNCTWOZHORBI-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: 406.48

Molecular Weight (Monoisotopic): 406.1893

AlogP: 4.12

#Rotatable Bonds: 5

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: 4.20

CX Basic pKa: 5.96

CX LogP: 2.74

CX LogD: 1.41

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -0.49

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