ID: ALA2251567
Chembl Id: CHEMBL2251567
PubChem CID: 54685803
Max Phase: Preclinical
Molecular Formula: C14H19NO5
Molecular Weight: 281.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C=C/CC(C)C(=O)c1c(O)c(OC)c(OC)[nH]c1=O
Standard InChI: InChI=1S/C14H19NO5/c1-5-6-7-8(2)10(16)9-11(17)12(19-3)14(20-4)15-13(9)18/h5-6,8H,7H2,1-4H3,(H2,15,17,18)/b6-5+
Standard InChI Key: FPYAYFJAGDIMEX-AATRIKPKSA-N
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| 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 |
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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: 281.31 | Molecular Weight (Monoisotopic): 281.1263 | AlogP: 1.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.91 | CX Basic pKa: ┄ | CX LogP: 1.71 | CX LogD: 1.59 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.61 | Np Likeness Score: 1.07 |
| 1. Vinale F, Ghisalberti EL, Sivasithamparam K, Marra R, Ritieni A, Ferracane R, Woo S, Lorito M.. (2009) Factors affecting the production of Trichoderma harzianum secondary metabolites during the interaction with different plant pathogens., 48 (6): [PMID:19413806] [10.1111/j.1472-765x.2009.02599.x] |
| 2. Vinale F, Marra R, Scala F, Ghisalberti EL, Lorito M, Sivasithamparam K.. (2006) Major secondary metabolites produced by two commercial Trichoderma strains active against different phytopathogens., 43 (2): [PMID:16869896] [10.1111/j.1472-765x.2006.01939.x] |
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