SID17504263

ID: ALA1420007

Chembl Id: CHEMBL1420007

PubChem CID: 3741479

Max Phase: Preclinical

Molecular Formula: C17H11BrFN3S

Molecular Weight: 388.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CC(C#N)=C(Nc1ccc(F)cc1)SCc1cccc(Br)c1

Standard InChI:  InChI=1S/C17H11BrFN3S/c18-14-3-1-2-12(8-14)11-23-17(13(9-20)10-21)22-16-6-4-15(19)5-7-16/h1-8,22H,11H2

Standard InChI Key:  DVZNOZMXZIFJAE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1420007

   CID 3741479

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: 388.27

Molecular Weight (Monoisotopic): 386.9841

AlogP: 5.19

#Rotatable Bonds: 5

Polar Surface Area: 59.61

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.47

CX Basic pKa: ┄

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -1.59

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays