ID: ALA2448480
PubChem CID: 136254475
Max Phase: Preclinical
Molecular Formula: C58H45N8Na3O11S3Zn
Molecular Weight: 1129.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@]2(O)CCCCC#CC#Cc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(S(=O)(=O)[O-])cc41)-c1ccc(S(=O)(=O)[O-])cc1-3)c1ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Zn]
Standard InChI: InChI=1S/C58H48N8O11S3.3Na.Zn/c1-57-25-22-38-37-18-13-33(67)27-32(37)12-17-39(38)47(57)23-26-58(57,68)24-7-5-3-2-4-6-9-31-10-8-11-43-48(31)56-65-51-42-21-16-36(80(75,76)77)30-46(42)54(63-51)61-49-40-19-14-34(78(69,70)71)28-44(40)53(59-49)60-50-41-20-15-35(79(72,73)74)29-45(41)55(62-50)64-52(43)66-56;;;;/h8,10-11,13-16,18-21,27-30,38-39,47,67-68H,3,5,7,12,17,22-26H2,1H3,(H,69,70,71)(H,72,73,74)(H,75,76,77)(H2,59,60,61,62,63,64,65,66);;;;/q;3*+1;/p-3/t38-,39-,47+,57+,58-;;;;/m1..../s1
Standard InChI Key: IIVZWGUGXIYSFB-ROYKPBBWSA-K
Molfile:
RDKit 2D
87 95 0 0 0 0 0 0 0 0999 V2000
7.8252 -5.0552 0.0000 Zn 0 0 0 0 0 15 0 0 0 0 0 0
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0.0253 -9.7900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2987 0.1434 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
12.7835 -9.7690 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
3.8747 -10.2201 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
6 4 1 0
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8 2 2 0
9 3 2 0
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M CHG 6 52 -1 54 -1 55 -1 85 1 86 1 87 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: 1129.27 | Molecular Weight (Monoisotopic): 1128.2605 | 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):