ID: ALA1812112

Max Phase: Preclinical

Molecular Formula: C20H31NO3

Molecular Weight: 333.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCC(=O)CC(=O)NCc1ccc(OC)cc1

Standard InChI:  InChI=1S/C20H31NO3/c1-3-4-5-6-7-8-9-10-18(22)15-20(23)21-16-17-11-13-19(24-2)14-12-17/h11-14H,3-10,15-16H2,1-2H3,(H,21,23)

Standard InChI Key:  IDHJMCULMVPEFD-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: 333.47

Molecular Weight (Monoisotopic): 333.2304

AlogP: 4.41

#Rotatable Bonds: 13

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.61

CX Basic pKa:

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.43

Np Likeness Score: -0.08

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