ID: ALA5196542

Max Phase: Preclinical

Molecular Formula: C13H9F3N2O3S

Molecular Weight: 330.29

Representations

Canonical SMILES:  O=c1[nH]cc(C2COc3cc(C(F)(F)F)ccc3S2)[nH]c1=O

Standard InChI:  InChI=1S/C13H9F3N2O3S/c14-13(15,16)6-1-2-9-8(3-6)21-5-10(22-9)7-4-17-11(19)12(20)18-7/h1-4,10H,5H2,(H,17,19)(H,18,20)

Standard InChI Key:  IYPSHXAEEWBZGE-UHFFFAOYSA-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: 330.29

Molecular Weight (Monoisotopic): 330.0286

AlogP: 2.31

#Rotatable Bonds: 1

Polar Surface Area: 74.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.87

CX Basic pKa:

CX LogP: 1.24

CX LogD: 0.74

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -0.83

References

1. Tang H, Jensen K, Houang E, McRobb FM, Bhat S, Svensson M, Bochevarov A, Day T, Dahlgren MK, Bell JA, Frye L, Skene RJ, Lewis JH, Osborne JD, Tierney JP, Gordon JA, Palomero MA, Gallati C, Chapman RSL, Jones DR, Hirst KL, Sephton M, Chauhan A, Sharpe A, Tardia P, Dechaux EA, Taylor A, Waddell RD, Valentine A, Janssens HB, Aziz O, Bloomfield DE, Ladha S, Fraser IJ, Ellard JM..  (2022)  Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrödinger Computational Platform.,  65  (9.0): [PMID:35482677] [10.1021/acs.jmedchem.2c00118]

Source

Source(1):

• Scientific Literature