ID: ALA3298397
Chembl Id: CHEMBL3298397
PubChem CID: 90683085
Max Phase: Preclinical
Molecular Formula: C20H27NO5
Molecular Weight: 361.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)CCc1cc(NC(=O)/C=C/C=C/CCC(C)C)c(O)cc1O
Standard InChI: InChI=1S/C20H27NO5/c1-14(2)8-6-4-5-7-9-19(24)21-16-12-15(10-11-20(25)26-3)17(22)13-18(16)23/h4-5,7,9,12-14,22-23H,6,8,10-11H2,1-3H3,(H,21,24)/b5-4+,9-7+
Standard InChI Key: GJQVSSLADSEGDL-NNMZAIBHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 361.44 | Molecular Weight (Monoisotopic): 361.1889 | AlogP: 3.69 | #Rotatable Bonds: 9 |
| Polar Surface Area: 95.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.66 | CX Basic pKa: ┄ | CX LogP: 4.12 | CX LogD: 4.10 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.20 | Np Likeness Score: 0.86 |
| 1. Fu P, Johnson M, Chen H, Posner BA, MacMillan JB.. (2014) Carpatamides A-C, cytotoxic arylamine derivatives from a marine-derived Streptomyces sp., 77 (5): [PMID:24754815] [10.1021/np500207p] |
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