ID: ALA1097287
Chembl Id: CHEMBL1097287
PubChem CID: 54734317
Max Phase: Preclinical
Molecular Formula: C31H36N2O12
Molecular Weight: 628.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc5c(c4)CC(C(C)(C)O)O5)c(=O)oc3c2C)OC1(C)C
Standard InChI: InChI=1S/C31H36N2O12/c1-13-17(42-28-22(35)24(44-29(32)38)25(40-6)31(4,5)45-28)10-8-16-21(34)20(27(37)43-23(13)16)33-26(36)14-7-9-18-15(11-14)12-19(41-18)30(2,3)39/h7-11,19,22,24-25,28,34-35,39H,12H2,1-6H3,(H2,32,38)(H,33,36)/t19?,22-,24+,25-,28-/m1/s1
Standard InChI Key: QABCYUIASODPGV-AMAVTPQFSA-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: 628.63 | Molecular Weight (Monoisotopic): 628.2268 | AlogP: 2.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 209.24 | Molecular Species: ACID | HBA: 12 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 5.47 | CX Basic pKa: | CX LogP: 1.79 | CX LogD: -0.10 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.24 | Np Likeness Score: 1.40 |
| 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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