ID: ALA5187457

Max Phase: Preclinical

Molecular Formula: C28H23ClN4S

Molecular Weight: 483.04

Representations

Canonical SMILES:  Clc1ccc(C#Cc2ccc(Nc3nc4ccccc4c4[nH]c(C5CCCCC5)nc34)cc2)s1

Standard InChI:  InChI=1S/C28H23ClN4S/c29-24-17-16-21(34-24)15-12-18-10-13-20(14-11-18)30-28-26-25(22-8-4-5-9-23(22)31-28)32-27(33-26)19-6-2-1-3-7-19/h4-5,8-11,13-14,16-17,19H,1-3,6-7H2,(H,30,31)(H,32,33)

Standard InChI Key:  LJPMCVJQNGSQSI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 483.04

Molecular Weight (Monoisotopic): 482.1332

AlogP: 8.02

#Rotatable Bonds: 3

Polar Surface Area: 53.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.51

CX Basic pKa: 4.30

CX LogP: 8.49

CX LogD: 8.49

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: -1.00

References

1. Fallot LB, Suresh RR, Fisher CL, Salmaso V, O'Connor RD, Kaufman N, Gao ZG, Auchampach JA, Jacobson KA..  (2022)  Structure-Activity Studies of 1H-Imidazo[4,5-c]quinolin-4-amine Derivatives as A₃ Adenosine Receptor Positive Allosteric Modulators.,  65  (22.0): [PMID:36367749] [10.1021/acs.jmedchem.2c01170]

Source

Source(1):

• Scientific Literature