ID: ALA1097290
Max Phase: Preclinical
Molecular Formula: C31H36N2O12
Molecular Weight: 628.63
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Coumabiocin D
Synonyms from Alternative Forms(1):
Canonical SMILES: CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc5c(c4)CC(O)C(C)(C)O5)c(=O)oc3c2C)OC1(C)C
Standard InChI: InChI=1S/C31H36N2O12/c1-13-17(41-28-22(36)24(43-29(32)39)25(40-6)31(4,5)45-28)10-8-16-21(35)20(27(38)42-23(13)16)33-26(37)14-7-9-18-15(11-14)12-19(34)30(2,3)44-18/h7-11,19,22,24-25,28,34-36H,12H2,1-6H3,(H2,32,39)(H,33,37)/t19?,22-,24+,25-,28-/m1/s1
Standard InChI Key: VIANIJJKWWIRQS-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: 6 |
| 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: 5.44 | CX Basic pKa: | CX LogP: 1.79 | CX LogD: -0.12 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.25 | Np Likeness Score: 1.30 |
| 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] |
Source(1):
