SID14734525

ID: ALA1428640

Chembl Id: CHEMBL1428640

PubChem CID: 2729311

Max Phase: Preclinical

Molecular Formula: C10H16N4O3S

Molecular Weight: 272.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCOC(=O)C(C)Nc1nnc(S)nc1O

Standard InChI:  InChI=1S/C10H16N4O3S/c1-3-4-5-17-9(16)6(2)11-7-8(15)12-10(18)14-13-7/h6H,3-5H2,1-2H3,(H,11,13)(H2,12,14,15,18)

Standard InChI Key:  BCYKHYUBEZWCKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1428640

   2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoic acid butyl ester

Molecule Features

Natural Product: No

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

Calculated Properties

Molecular Weight: 272.33

Molecular Weight (Monoisotopic): 272.0943

AlogP: 1.01

#Rotatable Bonds: 6

Polar Surface Area: 97.23

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.82

CX Basic pKa: ┄

CX LogP: 1.72

CX LogD: 1.70

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.40

Np Likeness Score: -0.91

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays