SID17408413

ID: ALA1385794

Chembl Id: CHEMBL1385794

PubChem CID: 11958731

Max Phase: Preclinical

Molecular Formula: C16H13BrClN3S

Molecular Weight: 314.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[n+]1c2n(c3ccccc31)N=C(c1ccc(Cl)cc1)CS2.[Br-]

Standard InChI:  InChI=1S/C16H13ClN3S.BrH/c1-19-14-4-2-3-5-15(14)20-16(19)21-10-13(18-20)11-6-8-12(17)9-7-11;/h2-9H,10H2,1H3;1H/q+1;/p-1

Standard InChI Key:  QBXJUGOCKPLXQI-UHFFFAOYSA-M

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: 314.82

Molecular Weight (Monoisotopic): 314.0513

AlogP: 3.48

#Rotatable Bonds: 1

Polar Surface Area: 21.17

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.51

CX LogD: -0.51

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.63

Np Likeness Score: -0.90

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays