ID: ALA4878127

Max Phase: Preclinical

Molecular Formula: C27H27N7

Molecular Weight: 449.56

Molecule Type: Unknown

Representations

Canonical SMILES:  c1cc(-c2n[nH]c3ccc(-c4nncn4C4CCCCC4)cc23)cc(-n2cnc(C3CC3)c2)c1

Standard InChI:  InChI=1S/C27H27N7/c1-2-6-21(7-3-1)34-17-29-32-27(34)20-11-12-24-23(14-20)26(31-30-24)19-5-4-8-22(13-19)33-15-25(28-16-33)18-9-10-18/h4-5,8,11-18,21H,1-3,6-7,9-10H2,(H,30,31)

Standard InChI Key:  DQEGJBZYRHQEHD-UHFFFAOYSA-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: 449.56

Molecular Weight (Monoisotopic): 449.2328

AlogP: 6.06

#Rotatable Bonds: 5

Polar Surface Area: 77.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.26

CX Basic pKa: 5.75

CX LogP: 4.97

CX LogD: 4.96

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.42

References

1. Hou S, Yang X, Yang Y, Tong Y, Chen Q, Wan B, Wei R, Lu T, Chen Y, Hu Q..  (2021)  Design, synthesis and biological evaluation of 1H-indazole derivatives as novel ASK1 inhibitors.,  220  [PMID:33906048] [10.1016/j.ejmech.2021.113482]

Source

Source(1):

• Scientific Literature