ID: ALA2253154
Chembl Id: CHEMBL2253154
PubChem CID: 76322840
Max Phase: Preclinical
Molecular Formula: C29H37NO5
Molecular Weight: 479.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/CC(O)CC[C@@H](C)C/C=C/[C@H]3[C@@H]1O
Standard InChI: InChI=1S/C29H37NO5/c1-18-9-7-13-23-27(33)20(3)19(2)26-24(17-21-10-5-4-6-11-21)30-28(34)29(23,26)35-25(32)14-8-12-22(31)16-15-18/h4-8,10-11,13-14,18-19,22-24,26-27,31,33H,3,9,12,15-17H2,1-2H3,(H,30,34)/b13-7+,14-8+/t18-,19+,22?,23-,24-,26-,27+,29+/m0/s1
Standard InChI Key: CKKNSYUDGHWTMW-FGZYXACLSA-N
| 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: 479.62 | Molecular Weight (Monoisotopic): 479.2672 | AlogP: 3.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 95.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.12 | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: 2.67 |
| 1. Cimmino A, Andolfi A, Berestetskiy A, Evidente A.. (2008) Production of phytotoxins by Phoma exigua var. exigua, a potential mycoherbicide against perennial thistles., 56 (15): [PMID:18598037] [10.1021/jf8004178] |
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