ID: ALA4097908

Max Phase: Preclinical

Molecular Formula: C30H25Cl2N5O2S2

Molecular Weight: 622.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)SCc1ccccc1

Standard InChI:  InChI=1S/C30H25Cl2N5O2S2/c31-24-13-11-23(12-14-24)28-27(22-9-5-2-6-10-22)19-37(35-28)30(34-29(33)40-20-21-7-3-1-4-8-21)36-41(38,39)26-17-15-25(32)16-18-26/h1-18,27H,19-20H2,(H2,33,34,36)

Standard InChI Key:  HCTXPMQHLDXHOT-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: 622.60

Molecular Weight (Monoisotopic): 621.0827

AlogP: 6.79

#Rotatable Bonds: 6

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: 5.61

CX LogP: 7.49

CX LogD: 7.49

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: -0.91

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