ID: ALA4750346

Max Phase: Preclinical

Molecular Formula: C23H25FN6O

Molecular Weight: 420.49

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@](F)(c5nnn[nH]5)CC4)ccc3n2C)c1

Standard InChI:  InChI=1S/C23H25FN6O/c1-15-4-3-5-16(12-15)13-21-25-19-14-18(6-7-20(19)30(21)2)31-17-8-10-23(24,11-9-17)22-26-28-29-27-22/h3-7,12,14,17H,8-11,13H2,1-2H3,(H,26,27,28,29)/t17-,23-

Standard InChI Key:  MHHWQHDOYQMKNA-QBNMFFNISA-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: 420.49

Molecular Weight (Monoisotopic): 420.2074

AlogP: 4.17

#Rotatable Bonds: 5

Polar Surface Area: 81.51

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.58

CX Basic pKa: 5.96

CX LogP: 2.29

CX LogD: 2.76

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -1.09

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