ID: ALA5188654
Chembl Id: CHEMBL5188654
PubChem CID: 168279730
Max Phase: Preclinical
Molecular Formula: C33H38N4O10
Molecular Weight: 650.69
Associated Items:
Canonical SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(=O)CNC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C
Standard InChI: InChI=1S/C33H38N4O10/c1-14-26(39)16-10-19-25-24-17(27(40)15(2)31(45-8)29(24)42)9-18(36(25)6)20(11-34)37(19)21(23(16)28(41)30(14)44-7)13-46-22(38)12-35-32(43)47-33(3,4)5/h18-21,25H,9-10,12-13H2,1-8H3,(H,35,43)/t18-,19-,20-,21-,25-/m0/s1
Standard InChI Key: YEKRGYLFFJLYMY-SQDATOHTSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 650.69 | Molecular Weight (Monoisotopic): 650.2588 | AlogP: 1.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 181.64 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.92 | CX Basic pKa: 2.24 | CX LogP: 1.48 | CX LogD: 1.48 |
| Aromatic Rings: 0 | Heavy Atoms: 47 | QED Weighted: 0.32 | Np Likeness Score: 1.04 |
| 1. Fang Y, Li H, Ji B, Cheng K, Wu B, Li Z, Zheng C, Hua H, Li D.. (2021) Renieramycin-type alkaloids from marine-derived organisms: Synthetic chemistry, biological activity and structural modification., 210 [PMID:33333398] [10.1016/j.ejmech.2020.113092] |
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