ID: ALA205755

Max Phase: Preclinical

Molecular Formula: C16H29NO4

Molecular Weight: 299.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCC(=O)CC(=O)N[C@@H](C)C(=O)OC

Standard InChI:  InChI=1S/C16H29NO4/c1-4-5-6-7-8-9-10-11-14(18)12-15(19)17-13(2)16(20)21-3/h13H,4-12H2,1-3H3,(H,17,19)/t13-/m0/s1

Standard InChI Key:  GICHEGMKPKHVKZ-ZDUSSCGKSA-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: 299.41

Molecular Weight (Monoisotopic): 299.2097

AlogP: 2.76

#Rotatable Bonds: 12

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.43

CX Basic pKa:

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.34

Np Likeness Score: 0.26

References

1. Horikawa M, Tateda K, Tuzuki E, Ishii Y, Ueda C, Takabatake T, Miyairi S, Yamaguchi K, Ishiguro M..  (2006)  Synthesis of Pseudomonas quorum-sensing autoinducer analogs and structural entities required for induction of apoptosis in macrophages.,  16  (8): [PMID:16460931] [10.1016/j.bmcl.2006.01.054]

2. 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