N-allyl-N-(2-(5-methylisoxazol-3-ylamino)-2-oxoethyl)pentanamide

ID: ALA4551947

Chembl Id: CHEMBL4551947

PubChem CID: 4616354

Max Phase: Preclinical

Molecular Formula: C14H21N3O3

Molecular Weight: 279.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCN(CC(=O)Nc1cc(C)on1)C(=O)CCCC

Standard InChI:  InChI=1S/C14H21N3O3/c1-4-6-7-14(19)17(8-5-2)10-13(18)15-12-9-11(3)20-16-12/h5,9H,2,4,6-8,10H2,1,3H3,(H,15,16,18)

Standard InChI Key:  IXUCGDOTKZCEQE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4551947

   N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-prop-2-enylpentanamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 279.34

Molecular Weight (Monoisotopic): 279.1583

AlogP: 2.13

#Rotatable Bonds: 8

Polar Surface Area: 75.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.85

CX Basic pKa: ┄

CX LogP: 1.81

CX LogD: 1.79

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: -2.30

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data