ID: ALA5200285

Max Phase: Preclinical

Molecular Formula: C24H20Cl2N4

Molecular Weight: 435.36

Representations

Canonical SMILES:  Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CC5C=CC4CC5)nc23)cc1Cl

Standard InChI:  InChI=1S/C24H20Cl2N4/c25-18-10-9-15(12-19(18)26)27-24-22-21(16-3-1-2-4-20(16)28-24)29-23(30-22)17-11-13-5-7-14(17)8-6-13/h1-5,7,9-10,12-14,17H,6,8,11H2,(H,27,28)(H,29,30)

Standard InChI Key:  GNGABZDEXDDOLQ-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: 435.36

Molecular Weight (Monoisotopic): 434.1065

AlogP: 7.23

#Rotatable Bonds: 3

Polar Surface Area: 53.60

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.45

CX Basic pKa: 4.16

CX LogP: 6.64

CX LogD: 6.64

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.33

Np Likeness Score: -0.43

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