ID: ALA5197935

Max Phase: Preclinical

Molecular Formula: C23H23ClN4O

Molecular Weight: 406.92

Representations

Canonical SMILES:  CC(=O)Nc1cccc(-c2ccc3nc(Cl)nc(N[C@@H]4C[C@H]5CC[C@@H]4C5)c3c2)c1

Standard InChI:  InChI=1S/C23H23ClN4O/c1-13(29)25-18-4-2-3-15(11-18)16-7-8-20-19(12-16)22(28-23(24)27-20)26-21-10-14-5-6-17(21)9-14/h2-4,7-8,11-12,14,17,21H,5-6,9-10H2,1H3,(H,25,29)(H,26,27,28)/t14-,17+,21+/m0/s1

Standard InChI Key:  IXVNWPXCFMYKPM-AVBTWRTFSA-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: 406.92

Molecular Weight (Monoisotopic): 406.1560

AlogP: 5.51

#Rotatable Bonds: 4

Polar Surface Area: 66.91

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.34

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -0.97

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