ID: ALA1812110

Max Phase: Preclinical

Molecular Formula: C20H35NO2

Molecular Weight: 321.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCC(=O)CC(=O)NCCC1=CCCCC1

Standard InChI:  InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-11-14-19(22)17-20(23)21-16-15-18-12-9-8-10-13-18/h12H,2-11,13-17H2,1H3,(H,21,23)

Standard InChI Key:  MYRVKPBJEYBDMJ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 321.51

Molecular Weight (Monoisotopic): 321.2668

AlogP: 5.09

#Rotatable Bonds: 13

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.62

CX Basic pKa:

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.29

Np Likeness Score: 0.10

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