ID: ALA2373130
PubChem CID: 73354835
Max Phase: Preclinical
Molecular Formula: C76H68N8O2Zn
Molecular Weight: 1127.45
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCc1ccc2cc3c(cc2c1)-c1nc-3nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cc5ccc(CCCC)cc5cc41)-c1ccc(C#C[C@@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc1-3)c1cc3ccc(CCCC)cc3cc21.[Zn+2]
Standard InChI: InChI=1S/C76H68N8O2.Zn/c1-5-8-11-43-14-18-47-37-60-63(40-51(47)32-43)72-78-67-58-23-17-46(26-30-76(86)31-28-66-57-24-21-50-36-54(85)22-25-55(50)56(57)27-29-75(66,76)4)35-59(58)68(77-67)79-69-61-38-48-19-15-44(12-9-6-2)33-52(48)41-64(61)73(81-69)83-71-62-39-49-20-16-45(13-10-7-3)34-53(49)42-65(62)74(84-71)82-70(60)80-72;/h14-20,22-23,25,32-42,56-57,66,86H,5-13,21,24,27-29,31H2,1-4H3,(H-2,77,78,79,80,81,82,83,84,85);/q-2;+2/t56-,57-,66+,75+,76-;/m1./s1
Standard InChI Key: GSZVQFVECFBNMC-GKOSBCPBSA-N
Molfile:
RDKit 2D
90104 0 0 0 0 0 0 0 0999 V2000
12.9348 -0.7071 0.0000 Zn 0 0 0 0 0 15 0 0 0 0 0 0
17.8550 -3.4608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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31 90 1 6
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: 1127.45 | Molecular Weight (Monoisotopic): 1126.5622 | 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):