ID: ALA4745653
PubChem CID: 162648388
Max Phase: Preclinical
Molecular Formula: C65H68N8O9
Molecular Weight: 1105.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=Cc1c(C)c2cc3nc(c(CC(=O)NCc4cccc(C#Cc5cccc(Nc6ncnc7cc(OCCOC)c(OCCOC)cc67)c5)c4)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C
Standard InChI: InChI=1S/C65H68N8O9/c1-11-45-37(3)50-31-52-39(5)47(21-22-60(75)79-9)62(72-52)49(63-61(65(76)80-10)40(6)53(73-63)33-56-46(12-2)38(4)51(71-56)32-55(45)70-50)30-59(74)66-35-43-17-13-15-41(27-43)19-20-42-16-14-18-44(28-42)69-64-48-29-57(81-25-23-77-7)58(82-26-24-78-8)34-54(48)67-36-68-64/h11,13-18,27-29,31-34,36,39,47,70,73H,1,12,21-26,30,35H2,2-10H3,(H,66,74)(H,67,68,69)/b50-31-,51-32-,52-31-,53-33-,55-32-,56-33-,62-49-,63-49-/t39-,47-/m0/s1
Standard InChI Key: CVTYSNCXRPPQDP-JMFDKGJISA-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: 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: 1105.31 | Molecular Weight (Monoisotopic): 1104.5109 | 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):