SID26726096

ID: ALA2369209

Chembl Id: CHEMBL2369209

PubChem CID: 1934929

Max Phase: Preclinical

Molecular Formula: C16H14N4O4S

Molecular Weight: 358.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(Cn2c(O)c(/N=N/C(=N)S)c3ccccc32)o1

Standard InChI:  InChI=1S/C16H14N4O4S/c1-23-15(22)12-7-6-9(24-12)8-20-11-5-3-2-4-10(11)13(14(20)21)18-19-16(17)25/h2-7,21H,8H2,1H3,(H2,17,25)/b19-18+

Standard InChI Key:  HEUOJDPWPMGZFR-VHEBQXMUSA-N

Alternative Forms

1. Parent:

   

   ALA2369209

   methyl 5-[[(3Z)-3-(carbamothioylhydrazinylidene)-2-oxoindol-1-yl]methyl]furan-2-carboxylate

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: 358.38

Molecular Weight (Monoisotopic): 358.0736

AlogP: 3.72

#Rotatable Bonds: 4

Polar Surface Area: 113.17

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.84

CX Basic pKa: 2.63

CX LogP: 3.48

CX LogD: 2.47

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.22

Np Likeness Score: -0.95

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays