ID: ALA4764916

Max Phase: Preclinical

Molecular Formula: C24H25FN6O2

Molecular Weight: 448.50

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1c(Cc2ccc3c(c2)OCC3)nc2cc(O[C@H]3CC[C@@](F)(c4nnn[nH]4)CC3)ccc21

Standard InChI:  InChI=1S/C24H25FN6O2/c1-31-20-5-4-18(33-17-6-9-24(25,10-7-17)23-27-29-30-28-23)14-19(20)26-22(31)13-15-2-3-16-8-11-32-21(16)12-15/h2-5,12,14,17H,6-11,13H2,1H3,(H,27,28,29,30)/t17-,24-

Standard InChI Key:  UOTZICVDEFGCNR-WVQHILGCSA-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: 448.50

Molecular Weight (Monoisotopic): 448.2023

AlogP: 3.80

#Rotatable Bonds: 5

Polar Surface Area: 90.74

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.58

CX Basic pKa: 5.96

CX LogP: 1.66

CX LogD: 2.13

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -0.78

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