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ID: ALA5182703
Max Phase: Preclinical
Molecular Formula: C22H23N3O3
Molecular Weight: 377.44
Associated Items:
Representations
Canonical SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@H]1CN(Cc3ccccc3)[C@@H](C#N)[C@H](C2)N1C
Standard InChI: InChI=1S/C22H23N3O3/c1-13-20(26)15-9-16-17(10-23)25(11-14-7-5-4-6-8-14)12-18(24(16)2)19(15)21(27)22(13)28-3/h4-8,16-18H,9,11-12H2,1-3H3/t16-,17-,18+/m0/s1
Standard InChI Key: IRIZLNNNDUQIMZ-OKZBNKHCSA-N
Associated Targets(Human)
HCT-116 91556 Activities
QG-56 221 Activities
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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: 377.44 | Molecular Weight (Monoisotopic): 377.1739 | AlogP: 1.84 | #Rotatable Bonds: 3 |
| 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: 3.78 | CX LogP: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.75 | Np Likeness Score: 1.02 |
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):