ID: ALA205755
Chembl Id: CHEMBL205755
PubChem CID: 44409941
Max Phase: Preclinical
Molecular Formula: C16H29NO4
Molecular Weight: 299.41
Molecule Type: Small molecule
Associated Items:
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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.43 | CX Basic pKa: ┄ | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.34 | Np Likeness Score: 0.26 |
| 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(1):
