ID: ALA5197592

Max Phase: Preclinical

Molecular Formula: C23H20Cl2N4O

Molecular Weight: 439.35

Representations

Canonical SMILES:  Clc1ccc(Nc2nc3ccccc3c3[nH]c([C@@H]4CC[C@@H]5O[C@@H]5CC4)nc23)cc1Cl

Standard InChI:  InChI=1S/C23H20Cl2N4O/c24-15-8-7-13(11-16(15)25)26-23-21-20(14-3-1-2-4-17(14)27-23)28-22(29-21)12-5-9-18-19(30-18)10-6-12/h1-4,7-8,11-12,18-19H,5-6,9-10H2,(H,26,27)(H,28,29)/t12-,18+,19-

Standard InChI Key:  OGUANTWWGZTNSH-VVTJPZINSA-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: 439.35

Molecular Weight (Monoisotopic): 438.1014

AlogP: 6.59

#Rotatable Bonds: 3

Polar Surface Area: 66.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.51

CX Basic pKa: 4.18

CX LogP: 6.04

CX LogD: 6.04

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -0.77

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