ID: ALA5197879

Max Phase: Preclinical

Molecular Formula: C21H21N3O3

Molecular Weight: 363.42

Representations

Canonical SMILES:  COc1ccc(NC(=O)[C@]23ON=C(c4cccnc4)[C@H]2[C@@H]2CC[C@H]3C2)cc1

Standard InChI:  InChI=1S/C21H21N3O3/c1-26-17-8-6-16(7-9-17)23-20(25)21-15-5-4-13(11-15)18(21)19(24-27-21)14-3-2-10-22-12-14/h2-3,6-10,12-13,15,18H,4-5,11H2,1H3,(H,23,25)/t13-,15+,18-,21-/m1/s1

Standard InChI Key:  YOXXHIRKEFPSRQ-SWQHDHIYSA-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: 363.42

Molecular Weight (Monoisotopic): 363.1583

AlogP: 3.25

#Rotatable Bonds: 4

Polar Surface Area: 72.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.06

CX Basic pKa: 4.21

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.91

Np Likeness Score: -0.15

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