NA
ID: ALA4483659
PubChem CID: 155540494
Max Phase: Preclinical
Molecular Formula: C64H58N4O4
Molecular Weight: 947.19
Molecule Type: Unknown
Associated Items:
This compound is not in our inventory system
Names and Identifiers
Canonical SMILES: CO/C(=C\OCCCCCOC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(C)c1ccc(C(C)C)cc1
Standard InChI: InChI=1S/C64H58N4O4/c1-42(2)44-23-25-45(26-24-44)43(3)59(70-4)41-71-39-15-8-16-40-72-64(69)50-29-27-49(28-30-50)63-57-37-35-55(67-57)61(47-19-11-6-12-20-47)53-33-31-51(65-53)60(46-17-9-5-10-18-46)52-32-34-54(66-52)62(48-21-13-7-14-22-48)56-36-38-58(63)68-56/h5-7,9-14,17-38,41-43,65,68H,8,15-16,39-40H2,1-4H3/b59-41-,60-51-,60-52-,61-53-,61-55-,62-54-,62-56-,63-57-,63-58-
Standard InChI Key: RIGPTQDKTCZRPH-BEVLABRNSA-N
Molfile:
RDKit 2D
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M ENDAlternative Forms
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 947.19 | Molecular Weight (Monoisotopic): 946.4458 | AlogP: 16.08 | #Rotatable Bonds: 16 |
| Polar Surface Area: 102.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.84 | CX LogP: 15.57 | CX LogD: 15.56 |
| Aromatic Rings: 8 | Heavy Atoms: 72 | QED Weighted: 0.06 | Np Likeness Score: 0.04 |
References
| 1. Peiró Cadahía J, Previtali V, Troelsen NS, Clausen MH.. (2019) Prodrug strategies for targeted therapy triggered by reactive oxygen species., 10 (9): [PMID:31673314] [10.1039/C9MD00169G] |
Source
Source(1):