SID859211

ID: ALA1464354

Chembl Id: CHEMBL1464354

PubChem CID: 660516

Max Phase: Preclinical

Molecular Formula: C14H17N3O2S

Molecular Weight: 291.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(C(=O)c2sc(NC(C)C)nc2N)c1

Standard InChI:  InChI=1S/C14H17N3O2S/c1-8(2)16-14-17-13(15)12(20-14)11(18)9-5-4-6-10(7-9)19-3/h4-8H,15H2,1-3H3,(H,16,17)

Standard InChI Key:  UMWFADAYTHDOHK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1464354

   [4-Amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone

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: 291.38

Molecular Weight (Monoisotopic): 291.1041

AlogP: 2.79

#Rotatable Bonds: 5

Polar Surface Area: 77.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.41

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.83

Np Likeness Score: -1.34

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays