ID: ALA5202317

Max Phase: Preclinical

Molecular Formula: C20H18N4O4

Molecular Weight: 378.39

Representations

Canonical SMILES:  O=C(Nc1ccc([N+](=O)[O-])cc1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1

Standard InChI:  InChI=1S/C20H18N4O4/c25-19(22-15-5-7-16(8-6-15)24(26)27)20-14-4-3-12(10-14)17(20)18(23-28-20)13-2-1-9-21-11-13/h1-2,5-9,11-12,14,17H,3-4,10H2,(H,22,25)/t12-,14+,17-,20-/m1/s1

Standard InChI Key:  IRWDBLPEXYHMSG-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: 378.39

Molecular Weight (Monoisotopic): 378.1328

AlogP: 3.15

#Rotatable Bonds: 4

Polar Surface Area: 106.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.78

CX Basic pKa: 4.21

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -0.50

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