ID: ALA4779623
PubChem CID: 162662960
Max Phase: Preclinical
Molecular Formula: C60H81IN6O10
Molecular Weight: 1173.24
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCCOCCOCCOCCCNC(=O)Cc1cccc(I)c1)[C@@H](CCC(=O)OC)[C@@H]3C
Standard InChI: InChI=1S/C60H81IN6O10/c1-10-12-13-14-26-77-41(7)56-39(5)49-34-48-38(4)45(20-21-54(69)72-8)58(66-48)46(33-55(70)73-9)59-57(40(6)50(67-59)35-51-44(11-2)37(3)47(64-51)36-52(56)65-49)60(71)63-23-17-25-75-28-30-76-29-27-74-24-16-22-62-53(68)32-42-18-15-19-43(61)31-42/h15,18-19,31,34-36,38,41,45,65,67H,10-14,16-17,20-30,32-33H2,1-9H3,(H,62,68)(H,63,71)/b47-36-,48-34-,49-34-,50-35-,51-35-,52-36-,58-46-,59-46-/t38-,41?,45-/m0/s1
Standard InChI Key: BXDVMQNWZNKWJJ-XECZJCAASA-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: 1173.24 | Molecular Weight (Monoisotopic): 1172.5059 | 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):