SID17504767

ID: ALA1312618

Chembl Id: CHEMBL1312618

PubChem CID: 1317157

Max Phase: Preclinical

Molecular Formula: C18H17Cl2N3O3S

Molecular Weight: 426.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccc(Cl)cc2)c1

Standard InChI:  InChI=1S/C18H17Cl2N3O3S/c1-2-16(24)21-12-5-8-14(20)15(9-12)22-18(27)23-17(25)10-26-13-6-3-11(19)4-7-13/h3-9H,2,10H2,1H3,(H,21,24)(H2,22,23,25,27)

Standard InChI Key:  ZLNBWESRRBGGRY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1312618

   N-{4-chloro-3-[({[(4-chlorophenoxy)acetyl]amino}carbonothioyl)amino]phenyl}propanamide

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: 426.33

Molecular Weight (Monoisotopic): 425.0368

AlogP: 4.23

#Rotatable Bonds: 6

Polar Surface Area: 79.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.00

CX Basic pKa: ┄

CX LogP: 4.42

CX LogD: 4.41

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -2.28

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays