ID: ALA4571097

Max Phase: Preclinical

Molecular Formula: C14H14N2O4S

Molecular Weight: 306.34

Molecule Type: Unknown

Representations

Canonical SMILES:  O=c1cc2n(cc1O)CCN(S(=O)(=O)c1ccccc1)C2

Standard InChI:  InChI=1S/C14H14N2O4S/c17-13-8-11-9-16(7-6-15(11)10-14(13)18)21(19,20)12-4-2-1-3-5-12/h1-5,8,10,18H,6-7,9H2

Standard InChI Key:  QYCRMNNHDUFITM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 306.34

Molecular Weight (Monoisotopic): 306.0674

AlogP: 0.76

#Rotatable Bonds: 2

Polar Surface Area: 79.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.95

CX Basic pKa:

CX LogP: 0.94

CX LogD: 0.94

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.89

Np Likeness Score: -1.07

References

1. Ernst G, Akuma D, Au V, Buchler IP, Byers S, Carr GV, Defays S, de León P, Demaude T, DePasquale M, Durieu V, Huang Y, Jigorel E, Kimos M, Kolobova A, Montel F, Moureau F, Poslusney M, Swinnen D, Vandergeten MC, Van Houtvin N, Wei H, White N, Wood M, Barrow JC..  (2019)  Synthesis and Evaluation of Bicyclic Hydroxypyridones as Inhibitors of Catechol O-Methyltransferase.,  10  (11): [PMID:32038769] [10.1021/acsmedchemlett.9b00345]

Source

Source(1):

• Scientific Literature