ID: ALA3298398
Chembl Id: CHEMBL3298398
PubChem CID: 90683086
Max Phase: Preclinical
Molecular Formula: C19H25NO5
Molecular Weight: 347.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CC/C=C/C=C/C(=O)Nc1cc(CCC(=O)O)c(O)cc1O
Standard InChI: InChI=1S/C19H25NO5/c1-13(2)7-5-3-4-6-8-18(23)20-15-11-14(9-10-19(24)25)16(21)12-17(15)22/h3-4,6,8,11-13,21-22H,5,7,9-10H2,1-2H3,(H,20,23)(H,24,25)/b4-3+,8-6+
Standard InChI Key: YNZQGWOIMLILOA-PBOULFJWSA-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: 347.41 | Molecular Weight (Monoisotopic): 347.1733 | AlogP: 3.60 | #Rotatable Bonds: 9 |
| Polar Surface Area: 106.86 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.66 | CX Basic pKa: ┄ | CX LogP: 3.98 | CX LogD: 0.63 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.24 | Np Likeness Score: 0.94 |
| 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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