SID24785798

ID: ALA1600553

Chembl Id: CHEMBL1600553

PubChem CID: 2982104

Max Phase: Preclinical

Molecular Formula: C18H20N4O4S

Molecular Weight: 388.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1

Standard InChI:  InChI=1S/C18H20N4O4S/c1-2-3-6-15(23)19-13-9-7-12(8-10-13)16(24)21-22-18(27)20-17(25)14-5-4-11-26-14/h4-5,7-11H,2-3,6H2,1H3,(H,19,23)(H,21,24)(H2,20,22,25,27)

Standard InChI Key:  NMERYNRNQRUDEZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1600553

   N-({2-[4-(pentanoylamino)benzoyl]hydrazino}carbonothioyl)-2-furamide

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: 388.45

Molecular Weight (Monoisotopic): 388.1205

AlogP: 2.36

#Rotatable Bonds: 6

Polar Surface Area: 112.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.87

CX Basic pKa: ┄

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: -2.06

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays