ID: ALA5189922

Max Phase: Preclinical

Molecular Formula: C20H20N4O2

Molecular Weight: 348.41

Representations

Canonical SMILES:  Nc1ccccc1NC(=O)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1

Standard InChI:  InChI=1S/C20H20N4O2/c21-15-5-1-2-6-16(15)23-19(25)20-14-8-7-12(10-14)17(20)18(24-26-20)13-4-3-9-22-11-13/h1-6,9,11-12,14,17H,7-8,10,21H2,(H,23,25)/t12-,14+,17-,20-/m1/s1

Standard InChI Key:  GCGOKLUEIHSPME-CIEYIMOZSA-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: 348.41

Molecular Weight (Monoisotopic): 348.1586

AlogP: 2.82

#Rotatable Bonds: 3

Polar Surface Area: 89.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.50

CX Basic pKa: 4.25

CX LogP: 2.16

CX LogD: 2.16

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.83

Np Likeness Score: -0.05

References

1. Yin L, Pan Y, Xue Y, Chen X, You T, Huang J, Xu Q, Hu Q..  (2022)  Design, Synthesis, and Biological Evaluations of Pyridyl 4,5,6,7-Tetrahydro-4,7-Methanobenzo[d]isoxazoles as Potent and Selective Inhibitors of 11β-Hydroxylase.,  65  (17.0): [PMID:35975976] [10.1021/acs.jmedchem.2c01037]

Source

Source(1):

• Scientific Literature