ID: ALA4797781
PubChem CID: 162674473
Max Phase: Preclinical
Molecular Formula: C67H72N8O9
Molecular Weight: 1133.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCOC(C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)N(Cc1cccc(C#Cc2cccc(Nc5ncnc6cc(OCCOC)c(OCCOC)cc56)c2)c1)C4=O)[C@@H](CCC(=O)OC)[C@@H]3C
Standard InChI: InChI=1S/C67H72N8O9/c1-11-13-24-82-42(7)60-40(5)52-32-51-39(4)48(22-23-59(76)81-10)63(73-51)62-64-61(41(6)53(74-64)33-55-47(12-2)38(3)50(71-55)34-56(60)72-52)66(77)75(67(62)78)36-45-18-14-16-43(29-45)20-21-44-17-15-19-46(30-44)70-65-49-31-57(83-27-25-79-8)58(84-28-26-80-9)35-54(49)68-37-69-65/h14-19,29-35,37,39,42,48,72,74H,11-13,22-28,36H2,1-10H3,(H,68,69,70)/b50-34-,51-32-,52-32-,53-33-,55-33-,56-34-,63-62+/t39-,42?,48-/m0/s1
Standard InChI Key: JQXYHHYBBBDZIQ-LBFJDRIHSA-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 |
|---|
| 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 |
| 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: 1133.36 | Molecular Weight (Monoisotopic): 1132.5422 | 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. Cheruku RR,Cacaccio J,Durrani FA,Tabaczynski WA,Watson R,Siters K,Missert JR,Tracy EC,Dukh M,Guru K,Koya RC,Kalinski P,Baumann H,Pandey RK. (2021) Synthesis, Tumor Specificity, and Photosensitizing Efficacy of Erlotinib-Conjugated Chlorins and Bacteriochlorins: Identification of a Highly Effective Candidate for Photodynamic Therapy of Cancer., 64 (1.0): [PMID:33400524] [10.1021/acs.jmedchem.0c01735] |
Source(1):