SID26660608

ID: ALA1418005

Chembl Id: CHEMBL1418005

PubChem CID: 4082798

Max Phase: Preclinical

Molecular Formula: C14H10N6O3S

Molecular Weight: 342.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc2[nH]c(O)c(N=NC(S)=Nc3cccnc3)c2c1

Standard InChI:  InChI=1S/C14H10N6O3S/c21-13-12(10-6-9(20(22)23)3-4-11(10)17-13)18-19-14(24)16-8-2-1-5-15-7-8/h1-7,17,21H,(H,16,24)

Standard InChI Key:  XOUABXCGDZWGCY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1418005

   1-[(5-Nitro-2-oxoindol-3-yl)amino]-3-pyridin-3-ylthiourea

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: 342.34

Molecular Weight (Monoisotopic): 342.0535

AlogP: 3.88

#Rotatable Bonds: 3

Polar Surface Area: 129.13

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.64

CX Basic pKa: 3.70

CX LogP: 3.32

CX LogD: 1.72

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.17

Np Likeness Score: -1.21

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays