ID: ALA2272076

Max Phase: Preclinical

Molecular Formula: C16H17N3O5S

Molecular Weight: 363.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C(=O)c2cnn(C)c2O)ccc(S(C)(=O)=O)c1C1=NOCC1

Standard InChI:  InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,21H,6-7H2,1-3H3

Standard InChI Key:  IYMLUHWAJFXAQP-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 363.40

Molecular Weight (Monoisotopic): 363.0889

AlogP: 1.19

#Rotatable Bonds: 4

Polar Surface Area: 110.85

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.62

CX Basic pKa: 1.78

CX LogP: 1.53

CX LogD: -0.03

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.82

Np Likeness Score: -0.96

References

1. PubChem BioAssay data set, 

2. Santucci A, Bernardini G, Braconi D, Petricci E, Manetti F..  (2017)  4-Hydroxyphenylpyruvate Dioxygenase and Its Inhibition in Plants and Animals: Small Molecules as Herbicides and Agents for the Treatment of Human Inherited Diseases.,  60  (10): [PMID:28128559] [10.1021/acs.jmedchem.6b01395]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays