ID: ALA5192606

Max Phase: Preclinical

Molecular Formula: C27H30Cl2N4

Molecular Weight: 481.47

Representations

Canonical SMILES:  Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CCCCCCCCCC4)nc23)cc1Cl

Standard InChI:  InChI=1S/C27H30Cl2N4/c28-21-16-15-19(17-22(21)29)30-27-25-24(20-13-9-10-14-23(20)31-27)32-26(33-25)18-11-7-5-3-1-2-4-6-8-12-18/h9-10,13-18H,1-8,11-12H2,(H,30,31)(H,32,33)

Standard InChI Key:  VGXWBRRDKLYQLR-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: 481.47

Molecular Weight (Monoisotopic): 480.1848

AlogP: 9.16

#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: 10.51

CX Basic pKa: 4.18

CX LogP: 9.12

CX LogD: 9.12

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -0.98

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