ID: ALA5195535

Max Phase: Preclinical

Molecular Formula: C22H21IN4

Molecular Weight: 468.34

Representations

Canonical SMILES:  Ic1ccc(Nc2nc3ccccc3c3[nH]c(C4CCCCC4)nc23)cc1

Standard InChI:  InChI=1S/C22H21IN4/c23-15-10-12-16(13-11-15)24-22-20-19(17-8-4-5-9-18(17)25-22)26-21(27-20)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2,(H,24,25)(H,26,27)

Standard InChI Key:  UGZASRPZTFYHQC-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: 468.34

Molecular Weight (Monoisotopic): 468.0811

AlogP: 6.51

#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: 4.26

CX LogP: 6.62

CX LogD: 6.62

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.34

Np Likeness Score: -1.13

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