| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5208727
Max Phase: Preclinical
Molecular Formula: C16H19N3O3
Molecular Weight: 301.35
Associated Items:
Representations
Canonical SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@H]1CN(C)[C@@H](C#N)[C@H](C2)N1C
Standard InChI: InChI=1S/C16H19N3O3/c1-8-14(20)9-5-10-11(6-17)18(2)7-12(19(10)3)13(9)15(21)16(8)22-4/h10-12H,5,7H2,1-4H3/t10-,11-,12+/m0/s1
Standard InChI Key: CHXMTOXZLGNROD-SDDRHHMPSA-N
Associated Targets(Human)
HCT-116 91556 Activities
QG-56 221 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 301.35 | Molecular Weight (Monoisotopic): 301.1426 | AlogP: 0.27 | #Rotatable Bonds: 1 |
| Polar Surface Area: 73.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.77 | CX LogP: 0.47 | CX LogD: 0.47 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: 1.68 |
References
| 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] |
Source
Source(1):