ID: ALA5192747

Max Phase: Preclinical

Molecular Formula: C21H21N3O2

Molecular Weight: 347.42

Representations

Canonical SMILES:  Cc1ccc(NC(=O)[C@]23ON=C(c4cccnc4)[C@H]2[C@@H]2CC[C@H]3C2)cc1

Standard InChI:  InChI=1S/C21H21N3O2/c1-13-4-8-17(9-5-13)23-20(25)21-16-7-6-14(11-16)18(21)19(24-26-21)15-3-2-10-22-12-15/h2-5,8-10,12,14,16,18H,6-7,11H2,1H3,(H,23,25)/t14-,16+,18-,21-/m1/s1

Standard InChI Key:  QTQGVRORJQFHEJ-HRWHDRTOSA-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: 347.42

Molecular Weight (Monoisotopic): 347.1634

AlogP: 3.55

#Rotatable Bonds: 3

Polar Surface Area: 63.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.87

CX Basic pKa: 4.21

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.92

Np Likeness Score: -0.25

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