ID: ALA4095806

Max Phase: Preclinical

Molecular Formula: C28H24ClN5O2S2

Molecular Weight: 562.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS/C(N)=N\C(=N/S(=O)(=O)c1ccc2ccccc2c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1

Standard InChI:  InChI=1S/C28H24ClN5O2S2/c1-37-27(30)31-28(33-38(35,36)24-16-13-19-7-5-6-10-22(19)17-24)34-18-25(20-8-3-2-4-9-20)26(32-34)21-11-14-23(29)15-12-21/h2-17,25H,18H2,1H3,(H2,30,31,33)

Standard InChI Key:  FTPBZQMMOCVKDB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 562.12

Molecular Weight (Monoisotopic): 561.1060

AlogP: 5.72

#Rotatable Bonds: 4

Polar Surface Area: 100.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.69

CX LogP: 6.26

CX LogD: 6.25

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -0.94

References

1. Iyer MR, Cinar R, Katz A, Gao M, Erdelyi K, Jourdan T, Coffey NJ, Pacher P, Kunos G..  (2017)  Design, Synthesis, and Biological Evaluation of Novel, Non-Brain-Penetrant, Hybrid Cannabinoid CB1R Inverse Agonist/Inducible Nitric Oxide Synthase (iNOS) Inhibitors for the Treatment of Liver Fibrosis.,  60  (3): [PMID:28085283] [10.1021/acs.jmedchem.6b01504]

Source

Source(1):

• Scientific Literature