SID14737481

ID: ALA1414317

Chembl Id: CHEMBL1414317

Cas Number: 6598-92-1

PubChem CID: 3822964

Max Phase: Preclinical

Molecular Formula: C20H24N4OS

Molecular Weight: 368.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCn1c(C)c(C(C)=O)c(N2CCN(c3ccccc3)CC2)nc1=S

Standard InChI:  InChI=1S/C20H24N4OS/c1-4-10-24-15(2)18(16(3)25)19(21-20(24)26)23-13-11-22(12-14-23)17-8-6-5-7-9-17/h4-9H,1,10-14H2,2-3H3

Standard InChI Key:  GAEPNTBTWQYNRN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1414317

   1-[6-Methyl-4-(4-phenylpiperazin-1-yl)-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl]ethanone

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: 368.51

Molecular Weight (Monoisotopic): 368.1671

AlogP: 3.64

#Rotatable Bonds: 5

Polar Surface Area: 41.37

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.43

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.46

Np Likeness Score: -1.30

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays