ID: ALA3359155
Chembl Id: CHEMBL3359155
PubChem CID: 118723291
Max Phase: Preclinical
Molecular Formula: C9H14O4
Molecular Weight: 186.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C(=O)O)[C@H](CCCC)C(=O)O
Standard InChI: InChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h7H,2-5H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
Standard InChI Key: ULDVOPUXMRCBDH-ZETCQYMHSA-N
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| Natural Product: Yes | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 186.21 | Molecular Weight (Monoisotopic): 186.0892 | AlogP: 1.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.04 | CX Basic pKa: ┄ | CX LogP: 1.93 | CX LogD: -3.79 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.62 | Np Likeness Score: 1.33 |
| 1. Li G, Kusari S, Lamshöft M, Schüffler A, Laatsch H, Spiteller M.. (2014) Antibacterial secondary metabolites from an endophytic fungus, Eupenicillium sp. LG41., 77 (11): [PMID:25356913] [10.1021/np500111w] |
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