ID: ALA1097291
Max Phase: Preclinical
Molecular Formula: C31H36N2O12
Molecular Weight: 628.63
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Coumabiocin E
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(C)C(O)Cc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(N)=O)[C@H]4O)c(C)c3oc2=O)ccc1O
Standard InChI: InChI=1S/C31H36N2O12/c1-13(2)19(35)12-16-11-15(7-9-18(16)34)27(38)33-21-22(36)17-8-10-20(14(3)24(17)43-28(21)39)42-29-23(37)25(44-30(32)40)26(41-6)31(4,5)45-29/h7-11,19,23,25-26,29,34-37H,1,12H2,2-6H3,(H2,32,40)(H,33,38)/t19?,23-,25+,26-,29-/m1/s1
Standard InChI Key: NXIHCVXNQGOJKR-ORVJENOTSA-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: 2.60 | #Rotatable Bonds: 9 |
| Polar Surface Area: 220.24 | Molecular Species: ACID | HBA: 12 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 5.48 | CX Basic pKa: | CX LogP: 2.09 | CX LogD: 0.19 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.15 | Np Likeness Score: 1.50 |
| 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):
