ID: ALA5193197
Max Phase: Preclinical
Molecular Formula: C65H79N11O7
Molecular Weight: 1126.42
Associated Items:
Canonical SMILES: CCCCCCOC(C)C1=C(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)c(C)c6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCCCCn1cc(-c2cccc(Nc4ncnc5cc(OCCOC)c(OCCOC)cc45)c2)nn1)[C@@H]3C
Standard InChI: InChI=1S/C65H79N11O7/c1-10-12-13-16-24-81-42(7)61-40(5)51-32-50-39(4)46(63(72-50)48-30-57(77)62-41(6)52(73-64(48)62)33-54-45(11-2)38(3)49(70-54)34-55(61)71-51)20-21-60(78)66-22-14-15-23-76-36-56(74-75-76)43-18-17-19-44(29-43)69-65-47-31-58(82-27-25-79-8)59(83-28-26-80-9)35-53(47)67-37-68-65/h17-19,29,31-37,39,42,46,70,73H,10-16,20-28,30H2,1-9H3,(H,66,78)(H,67,68,69)/b49-34-,50-32-,51-32-,52-33-,54-33-,55-34-,63-48-/t39-,42?,46-/m0/s1
Standard InChI Key: KAFGQUOBXPGSJG-CVWLCPOXSA-N
Molfile:
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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: 1126.42 | Molecular Weight (Monoisotopic): 1125.6164 | 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):