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ID: ALA4483079
Max Phase: Preclinical
Molecular Formula: C20H19N3O7
Molecular Weight: 413.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C20H19N3O7/c24-18(14-4-8-16(9-5-14)22(26)27)30-20(12-2-1-3-13-20)19(25)21-15-6-10-17(11-7-15)23(28)29/h4-11H,1-3,12-13H2,(H,21,25)
Standard InChI Key: XYBPIVKXZOJLJT-UHFFFAOYSA-N
Associated Targets(Human)
WI-38 2654 Activities
MCF7 126967 Activities
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HepG2 196354 Activities
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Associated Targets(non-human)
NFS-60 160 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 413.39 | Molecular Weight (Monoisotopic): 413.1223 | AlogP: 4.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 141.68 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.87 | CX Basic pKa: | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -0.45 |
References
| 1. Salah Ayoup M, Wahby Y, Abdel-Hamid H, Ramadan ES, Teleb M, Abu-Serie MM, Noby A.. (2019) Design, synthesis and biological evaluation of novel α-acyloxy carboxamides via Passerini reaction as caspase 3/7 activators., 168 [PMID:30826510] [10.1016/j.ejmech.2019.02.051] |
Source
Source(1):