N-(3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl)-3-oxododecanamide

ID: ALA1812109

Chembl Id: CHEMBL1812109

PubChem CID: 56676354

Max Phase: Preclinical

Molecular Formula: C22H30ClN3O2

Molecular Weight: 403.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC(=O)CC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1C

Standard InChI:  InChI=1S/C22H30ClN3O2/c1-3-4-5-6-7-8-9-10-19(27)15-22(28)24-21-16-20(25-26(21)2)17-11-13-18(23)14-12-17/h11-14,16H,3-10,15H2,1-2H3,(H,24,28)

Standard InChI Key:  VLWKSABCDXFRCV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1812109

   N-[5-(4-chlorophenyl)-2-methylpyrazol-3-yl]-3-oxododecanamide

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: 403.95

Molecular Weight (Monoisotopic): 403.2027

AlogP: 5.78

#Rotatable Bonds: 12

Polar Surface Area: 63.99

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.30

CX Basic pKa: 1.95

CX LogP: 6.40

CX LogD: 6.40

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.36

Np Likeness Score: -0.97

References

1. McInnis CE, Blackwell HE..  (2011)  Design, synthesis, and biological evaluation of abiotic, non-lactone modulators of LuxR-type quorum sensing.,  19  (16): [PMID:21798749] [10.1016/j.bmc.2011.06.072]

Source

Source(1):

• Scientific Literature