1-(4-methoxybenzyl)-3-(benzyloxy)-4-((E)-dec-1-enyl)-1H-pyrrol-2(5H)-one

ID: ALA3764416

Chembl Id: CHEMBL3764416

PubChem CID: 127042133

Max Phase: Preclinical

Molecular Formula: C29H37NO3

Molecular Weight: 447.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC/C=C/C1=C(OCc2ccccc2)C(=O)N(Cc2ccc(OC)cc2)C1

Standard InChI:  InChI=1S/C29H37NO3/c1-3-4-5-6-7-8-9-13-16-26-22-30(21-24-17-19-27(32-2)20-18-24)29(31)28(26)33-23-25-14-11-10-12-15-25/h10-20H,3-9,21-23H2,1-2H3/b16-13+

Standard InChI Key:  DEKDMOIAYMBIFH-DTQAZKPQSA-N

Alternative Forms

1. Parent:

   

   ALA3764416

   ---

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: 447.62

Molecular Weight (Monoisotopic): 447.2773

AlogP: 6.82

#Rotatable Bonds: 14

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.57

CX LogD: 6.57

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: 0.16

References

1. Dhavan AA, Ionescu AC, Kaduskar RD, Brambilla E, Dallavalle S, Varoni EM, Iriti M..  (2016)  Antibacterial and antifungal activities of 2,3-pyrrolidinedione derivatives against oral pathogens.,  26  (5): [PMID:26860735] [10.1016/j.bmcl.2016.01.082]

Source

Source(1):

• Scientific Literature