ID: ALA5198473
Max Phase: Preclinical
Molecular Formula: C62H63N7O8
Molecular Weight: 1034.23
Associated Items:
Canonical SMILES: CCc1c(C)c2cc3nc(cc4nc(c5c6[nH]c(cc1[nH]2)c(C)c6C(=O)C5)[C@@H](CCC(=O)O)[C@@H]4C)C(C)=C3C(C)OCc1cccc(C#Cc2cccc(Nc3ncnc4cc(OCCOC)c(OCCOC)cc34)c2)c1
Standard InChI: InChI=1S/C62H63N7O8/c1-9-43-34(2)47-30-53-58(36(4)49(67-53)28-48-35(3)44(18-19-57(71)72)60(68-48)46-26-54(70)59-37(5)50(69-61(46)59)29-52(43)66-47)38(6)77-32-41-14-10-12-39(24-41)16-17-40-13-11-15-42(25-40)65-62-45-27-55(75-22-20-73-7)56(76-23-21-74-8)31-51(45)63-33-64-62/h10-15,24-25,27-31,33,35,38,44,66,69H,9,18-23,26,32H2,1-8H3,(H,71,72)(H,63,64,65)/b47-30-,48-28-,49-28-,50-29-,52-29-,53-30-,60-46-/t35-,38?,44-/m0/s1
Standard InChI Key: XGQWCGAUIPXJJG-IBXZFVNHSA-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: 1034.23 | Molecular Weight (Monoisotopic): 1033.4738 | 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):