ID: ALA5184829

Max Phase: Preclinical

Molecular Formula: C21H19N5O2

Molecular Weight: 373.42

Representations

Canonical SMILES:  O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1

Standard InChI:  InChI=1S/C21H19N5O2/c27-20(24-16-5-6-17-14(9-16)11-23-25-17)21-15-4-3-12(8-15)18(21)19(26-28-21)13-2-1-7-22-10-13/h1-2,5-7,9-12,15,18H,3-4,8H2,(H,23,25)(H,24,27)/t12-,15+,18-,21-/m1/s1

Standard InChI Key:  RGHYMBULABJHQT-OKNMBPCOSA-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: 373.42

Molecular Weight (Monoisotopic): 373.1539

AlogP: 3.12

#Rotatable Bonds: 3

Polar Surface Area: 92.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.99

CX Basic pKa: 4.21

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.74

Np Likeness Score: -0.62

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