ID: ALA5199931

Max Phase: Preclinical

Molecular Formula: C23H20Cl2N4

Molecular Weight: 423.35

Representations

Canonical SMILES:  Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CC5CCC4C5)nc23)cc1Cl

Standard InChI:  InChI=1S/C23H20Cl2N4/c24-17-8-7-14(11-18(17)25)26-23-21-20(15-3-1-2-4-19(15)27-23)28-22(29-21)16-10-12-5-6-13(16)9-12/h1-4,7-8,11-13,16H,5-6,9-10H2,(H,26,27)(H,28,29)

Standard InChI Key:  VHLCNCNFQWKRAL-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: 423.35

Molecular Weight (Monoisotopic): 422.1065

AlogP: 7.07

#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: 10.48

CX Basic pKa: 4.17

CX LogP: 6.56

CX LogD: 6.56

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.37

Np Likeness Score: -0.83

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