SID49734784

ID: ALA1513792

Chembl Id: CHEMBL1513792

PubChem CID: 24793603

Max Phase: Preclinical

Molecular Formula: C27H24Cl2N4S

Molecular Weight: 507.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(Cn2c(C(C)Nc3nc(-c4ccc(C)cc4)cs3)nc3cc(Cl)c(Cl)cc32)cc1

Standard InChI:  InChI=1S/C27H24Cl2N4S/c1-16-4-8-19(9-5-16)14-33-25-13-22(29)21(28)12-23(25)31-26(33)18(3)30-27-32-24(15-34-27)20-10-6-17(2)7-11-20/h4-13,15,18H,14H2,1-3H3,(H,30,32)

Standard InChI Key:  IVLYTCLGHVRWSZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1513792

   {1-[5,6-Dichloro-1-(4-methyl-benzyl)-1H-benzoimidazol-2-yl]-ethyl}-(4-p-tolyl-thiazol-2-yl)-amine

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: 507.49

Molecular Weight (Monoisotopic): 506.1099

AlogP: 8.30

#Rotatable Bonds: 6

Polar Surface Area: 42.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.29

CX Basic pKa: 4.38

CX LogP: 8.66

CX LogD: 8.66

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -1.58

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays