SID24829463

ID: ALA1526249

Chembl Id: CHEMBL1526249

PubChem CID: 3799256

Max Phase: Preclinical

Molecular Formula: C14H17N3S

Molecular Weight: 259.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2sc(NN=C3CCCCCC3)nc2c1

Standard InChI:  InChI=1S/C14H17N3S/c1-2-4-8-11(7-3-1)16-17-14-15-12-9-5-6-10-13(12)18-14/h5-6,9-10H,1-4,7-8H2,(H,15,17)

Standard InChI Key:  SHCZYNHWHJHQTP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1526249

   N-(cycloheptylideneamino)-1,3-benzothiazol-2-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: 259.38

Molecular Weight (Monoisotopic): 259.1143

AlogP: 4.42

#Rotatable Bonds: 2

Polar Surface Area: 37.28

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.13

CX Basic pKa: 5.38

CX LogP: 4.87

CX LogD: 4.81

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.64

Np Likeness Score: -1.98

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays