ID: ALA5186902

Max Phase: Preclinical

Molecular Formula: C22H22ClN3

Molecular Weight: 363.89

Representations

Canonical SMILES:  Cc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)c2cc(-c3ccccc3Cl)ccc2n1

Standard InChI:  InChI=1S/C22H22ClN3/c1-13-24-20-9-8-15(17-4-2-3-5-19(17)23)12-18(20)22(25-13)26-21-11-14-6-7-16(21)10-14/h2-5,8-9,12,14,16,21H,6-7,10-11H2,1H3,(H,24,25,26)/t14-,16+,21+/m0/s1

Standard InChI Key:  OIQQQCWRLCWCTI-CMPZQBNXSA-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: 363.89

Molecular Weight (Monoisotopic): 363.1502

AlogP: 5.86

#Rotatable Bonds: 3

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.76

CX LogP: 5.84

CX LogD: 5.83

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.63

Np Likeness Score: -0.88

References

1. Huszár J, Petró JL, Hadady Z, Bobok AÁ, Sághy K, Halász AS, Hornyánszky G, Román V, Greiner I, Éles J..  (2022)  6-Aryl-quinazolines as novel GABA_B receptor positive allosteric modulators.,  67  [PMID:35367591] [10.1016/j.bmcl.2022.128714]

Source

Source(1):

• Scientific Literature