ID: ALA5195761

Max Phase: Preclinical

Molecular Formula: C25H21N5O2S

Molecular Weight: 455.54

Representations

Canonical SMILES:  O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cncc(-c4ccsc4)c3)[C@H]1[C@@H]1CC[C@H]2C1

Standard InChI:  InChI=1S/C25H21N5O2S/c31-24(28-20-3-4-21-17(9-20)12-27-29-21)25-19-2-1-14(8-19)22(25)23(30-32-25)18-7-16(10-26-11-18)15-5-6-33-13-15/h3-7,9-14,19,22H,1-2,8H2,(H,27,29)(H,28,31)/t14-,19+,22-,25-/m1/s1

Standard InChI Key:  OHWBIKBUEUFPSL-GXCVBTPRSA-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: 455.54

Molecular Weight (Monoisotopic): 455.1416

AlogP: 4.84

#Rotatable Bonds: 4

Polar Surface Area: 92.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.99

CX Basic pKa: 3.77

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -1.06

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