ID: ALA5201480

Max Phase: Preclinical

Molecular Formula: C28H22F3N5O2

Molecular Weight: 517.51

Representations

Canonical SMILES:  O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cncc(-c4cccc(C(F)(F)F)c4)c3)[C@H]1[C@@H]1CC[C@H]2C1

Standard InChI:  InChI=1S/C28H22F3N5O2/c29-28(30,31)21-3-1-2-15(9-21)17-8-19(13-32-12-17)25-24-16-4-5-20(10-16)27(24,38-36-25)26(37)34-22-6-7-23-18(11-22)14-33-35-23/h1-3,6-9,11-14,16,20,24H,4-5,10H2,(H,33,35)(H,34,37)/t16-,20+,24-,27-/m1/s1

Standard InChI Key:  XTNQQSWZGOKXTN-CDOHHPMZSA-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: 517.51

Molecular Weight (Monoisotopic): 517.1726

AlogP: 5.80

#Rotatable Bonds: 4

Polar Surface Area: 92.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.99

CX Basic pKa: 3.82

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: -0.84

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