SID26660703

ID: ALA2143163

Chembl Id: CHEMBL2143163

PubChem CID: 16682128

Max Phase: Preclinical

Molecular Formula: C21H30N4O3S

Molecular Weight: 418.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCNC(=O)c1onc(CSc2ccncc2)c1C(=O)NCCC(C)C

Standard InChI:  InChI=1S/C21H30N4O3S/c1-14(2)5-11-23-20(26)18-17(13-29-16-7-9-22-10-8-16)25-28-19(18)21(27)24-12-6-15(3)4/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,23,26)(H,24,27)

Standard InChI Key:  VNZLZGOHHCLHTL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2143163

   4-N,5-N-bis(3-methylbutyl)-3-(pyridin-4-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide

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: 418.56

Molecular Weight (Monoisotopic): 418.2039

AlogP: 3.91

#Rotatable Bonds: 11

Polar Surface Area: 97.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.58

CX Basic pKa: 5.01

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.54

Np Likeness Score: -1.11

References

1. PubChem BioAssay data set, 

2. Yu GJ, Iwamoto S, Robins LI, Fettinger JC, Sparks TC, Lorsbach BA, Kurth MJ..  (2009)  3-(Arylthiomethyl)isoxazole-4,5-dicarboxamides: chemoselective nucleophilic chemistry and insecticidal activity.,  57  (16): [PMID:19624156] [10.1021/jf901512t]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays