ID: ALA1097856
Chembl Id: CHEMBL1097856
PubChem CID: 54734322
Max Phase: Preclinical
Molecular Formula: C22H21NO7
Molecular Weight: 411.41
Molecule Type: Small molecule
Associated Items:
Synonyms: Coumabiocin F | CHEMBL1097856
Canonical SMILES: C=C(C)C(O)Cc1cc(C(=O)Nc2c(O)c3ccc(O)c(C)c3oc2=O)ccc1O
Standard InChI: InChI=1S/C22H21NO7/c1-10(2)17(26)9-13-8-12(4-6-16(13)25)21(28)23-18-19(27)14-5-7-15(24)11(3)20(14)30-22(18)29/h4-8,17,24-27H,1,9H2,2-3H3,(H,23,28)
Standard InChI Key: NMJKLLUCHZDXRI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 411.41 | Molecular Weight (Monoisotopic): 411.1318 | AlogP: 2.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 140.23 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.56 | CX Basic pKa: | CX LogP: 2.28 | CX LogD: 0.41 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.32 | Np Likeness Score: 0.83 |
| 1. Cheenpracha S, Vidor NB, Yoshida WY, Davies J, Chang LC.. (2010) Coumabiocins A-F, aminocoumarins from an organic extract of Streptomyces sp. L-4-4., 73 (5): [PMID:20384319] [10.1021/np900843b] |
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