SID14732183

ID: ALA1502883

Chembl Id: CHEMBL1502883

PubChem CID: 5190015

Max Phase: Preclinical

Molecular Formula: C19H18N4OS

Molecular Weight: 350.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCn1c(O)c(N=NC(=S)Nc2cccc(C)c2)c2ccccc21

Standard InChI:  InChI=1S/C19H18N4OS/c1-3-11-23-16-10-5-4-9-15(16)17(18(23)24)21-22-19(25)20-14-8-6-7-13(2)12-14/h3-10,12,24H,1,11H2,2H3,(H,20,25)

Standard InChI Key:  AEOCCSKJQVZLNC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1502883

   1-(3-methylphenyl)-3-[(Z)-(2-oxo-1-prop-2-enylindol-3-ylidene)amino]thiourea

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: 350.45

Molecular Weight (Monoisotopic): 350.1201

AlogP: 5.32

#Rotatable Bonds: 4

Polar Surface Area: 61.91

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.45

CX Basic pKa: ┄

CX LogP: 5.75

CX LogD: 5.75

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.38

Np Likeness Score: -1.32

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays