ID: ALA1097292
Chembl Id: CHEMBL1097292
PubChem CID: 54710681
Max Phase: Preclinical
Molecular Formula: C31H36N2O11
Molecular Weight: 612.63
Molecule Type: Small molecule
Associated Items:
Synonyms: Isonovobiocin | CHEMBL1097292
Canonical SMILES: CO[C@@H]1[C@@H](O)[C@@H](OC(N)=O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
Standard InChI: InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-25(43-30(32)39)23(36)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26+,29+/m0/s1
Standard InChI Key: AKKXFTZDFHPWAO-ONJQCEQUSA-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: 3.63 | #Rotatable Bonds: 8 |
| Polar Surface Area: 200.01 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 5.50 | CX Basic pKa: | CX LogP: 3.26 | CX LogD: 1.35 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.18 | Np Likeness Score: 1.28 |
| 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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