ID: ALA2373128
PubChem CID: 73354834
Max Phase: Preclinical
Molecular Formula: C72H66N8O2Zn
Molecular Weight: 1077.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CCCC)cc41)-c1ccc(C#CC#Cc4cccc([C@@]5(O)CC[C@H]6[C@@H]7CCc8cc(O)ccc8[C@H]7CC[C@@]65C)c4)cc1-3)c1ccc(CCCC)cc21.[Zn+2]
Standard InChI: InChI=1S/C72H66N8O2.Zn/c1-5-8-14-44-21-27-54-58(38-44)67-73-63(54)75-68-60-40-46(16-10-7-3)23-29-56(60)65(77-68)79-70-61-41-47(24-30-57(61)66(80-70)78-69-59-39-45(15-9-6-2)22-28-55(59)64(74-67)76-69)18-12-11-17-43-19-13-20-49(37-43)72(82)36-34-62-53-31-25-48-42-50(81)26-32-51(48)52(53)33-35-71(62,72)4;/h13,19-24,26-30,32,37-42,52-53,62,82H,5-10,14-16,25,31,33-36H2,1-4H3,(H-2,73,74,75,76,77,78,79,80,81);/q-2;+2/t52-,53-,62+,71+,72+;/m1./s1
Standard InChI Key: IWJYTZQIDFSCNM-JPBYWTBSSA-N
Molfile:
RDKit 2D
86 98 0 0 0 0 0 0 0 0999 V2000
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M CHG 3 1 2 4 -1 5 -1
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: 1077.39 | Molecular Weight (Monoisotopic): 1076.5465 | 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. Khan EH, Ali H, Tian H, Rousseau J, Tessier G, Shafiullah, van Lier JE.. (2003) Synthesis and biological activities of phthalocyanine-estradiol conjugates., 13 (7): [PMID:12657265] [10.1016/s0960-894x(03)00120-3] |
Source(1):