ID: ALA5192301

Max Phase: Preclinical

Molecular Formula: C23H19Cl2F3N4

Molecular Weight: 479.33

Representations

Canonical SMILES:  FC(F)(F)[C@H]1CC[C@H](c2nc3c(Nc4ccc(Cl)c(Cl)c4)nc4ccccc4c3[nH]2)CC1

Standard InChI:  InChI=1S/C23H19Cl2F3N4/c24-16-10-9-14(11-17(16)25)29-22-20-19(15-3-1-2-4-18(15)30-22)31-21(32-20)12-5-7-13(8-6-12)23(26,27)28/h1-4,9-13H,5-8H2,(H,29,30)(H,31,32)/t12-,13-

Standard InChI Key:  GFVBINUGVSWCTQ-JOCQHMNTSA-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: 479.33

Molecular Weight (Monoisotopic): 478.0939

AlogP: 8.00

#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: 7.46

CX LogD: 7.46

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: -1.22

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