SID49666779

ID: ALA1537022

Chembl Id: CHEMBL1537022

PubChem CID: 5737486

Max Phase: Preclinical

Molecular Formula: C20H25N3O3S

Molecular Weight: 387.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1CCCN(C2=NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)C1

Standard InChI:  InChI=1S/C20H25N3O3S/c1-4-26-19(25)15-6-5-11-23(13-15)20-21-18(24)17(27-20)12-14-7-9-16(10-8-14)22(2)3/h7-10,12,15H,4-6,11,13H2,1-3H3/b17-12-

Standard InChI Key:  FXRKQKPHJCPKHB-ATVHPVEESA-N

Alternative Forms

1. Parent:

   

   ALA1537022

   ethyl 1-{(5Z)-5-[4-(dimethylamino)benzylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}piperidine-3-carboxylate

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: 387.51

Molecular Weight (Monoisotopic): 387.1617

AlogP: 3.00

#Rotatable Bonds: 4

Polar Surface Area: 62.21

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.54

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -1.58

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays