ID: ALA1097289
Max Phase: Preclinical
Molecular Formula: C31H36N2O11
Molecular Weight: 612.63
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Coumabiocin C
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)CCC(C)(C)O5)c(=O)oc3c2C)OC1(C)C
Standard InChI: InChI=1S/C31H36N2O11/c1-14-18(40-28-22(35)24(42-29(32)38)25(39-6)31(4,5)44-28)10-8-17-21(34)20(27(37)41-23(14)17)33-26(36)16-7-9-19-15(13-16)11-12-30(2,3)43-19/h7-10,13,22,24-25,28,34-35H,11-12H2,1-6H3,(H2,32,38)(H,33,36)/t22-,24+,25-,28-/m1/s1
Standard InChI Key: XHPKFSICBQUAKE-BOFKSZNZSA-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: 612.63 | Molecular Weight (Monoisotopic): 612.2319 | AlogP: 3.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 189.01 | Molecular Species: ACID | HBA: 11 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.50 | CX Basic pKa: | CX LogP: 2.86 | CX LogD: 1.00 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.30 | Np Likeness Score: 1.10 |
| 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):
