ID: ALA5207054
Max Phase: Preclinical
Molecular Formula: C63H65N7O8
Molecular Weight: 1048.25
Associated Items:
Canonical SMILES: CCc1c(C)c2cc3nc(cc4nc(c5c6[nH]c(cc1[nH]2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)C(C)=C3C(C)OCc1cccc(C#Cc2cccc(Nc3ncnc4cc(OCCOC)c(OCCOC)cc34)c2)c1
Standard InChI: InChI=1S/C63H65N7O8/c1-10-44-35(2)48-31-54-59(37(4)50(68-54)29-49-36(3)45(19-20-58(72)75-9)61(69-49)47-27-55(71)60-38(5)51(70-62(47)60)30-53(44)67-48)39(6)78-33-42-15-11-13-40(25-42)17-18-41-14-12-16-43(26-41)66-63-46-28-56(76-23-21-73-7)57(77-24-22-74-8)32-52(46)64-34-65-63/h11-16,25-26,28-32,34,36,39,45,67,70H,10,19-24,27,33H2,1-9H3,(H,64,65,66)/b48-31-,49-29-,50-29-,51-30-,53-30-,54-31-,61-47-/t36-,39?,45-/m0/s1
Standard InChI Key: CHVGSSYGFXGTLK-TTXYYIBYSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 1048.25 | Molecular Weight (Monoisotopic): 1047.4895 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Otvagin VF, Kuzmina NS, Kudriashova ES, Nyuchev AV, Gavryushin AE, Fedorov AY.. (2022) Conjugates of Porphyrinoid-Based Photosensitizers with Cytotoxic Drugs: Current Progress and Future Directions toward Selective Photodynamic Therapy., 65 (3.0): [PMID:35050607] [10.1021/acs.jmedchem.1c01953] |
Source(1):