ID: ALA2448486
PubChem CID: 136219399
Max Phase: Preclinical
Molecular Formula: C60H41N8Na3O11S3Zn
Molecular Weight: 1149.26
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@]2(O)c1ccc(C#CC#Cc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(S(=O)(=O)[O-])cc52)-c2ccc(S(=O)(=O)[O-])cc2-4)c2ccc(S(=O)(=O)[O-])cc32)cc1.[Na+].[Na+].[Na+].[Zn]
Standard InChI: InChI=1S/C60H44N8O11S3.3Na.Zn/c1-59-24-22-40-39-18-12-35(69)27-33(39)9-17-41(40)50(59)23-25-60(59,70)34-10-6-31(7-11-34)4-2-3-5-32-8-16-42-46(26-32)55-61-51(42)63-56-48-29-37(81(74,75)76)14-20-44(48)53(65-56)67-58-49-30-38(82(77,78)79)15-21-45(49)54(68-58)66-57-47-28-36(80(71,72)73)13-19-43(47)52(62-55)64-57;;;;/h6-8,10-16,18-21,26-30,40-41,50,69-70H,9,17,22-25H2,1H3,(H,71,72,73)(H,74,75,76)(H,77,78,79)(H2,61,62,63,64,65,66,67,68);;;;/q;3*+1;/p-3/t40-,41-,50+,59+,60+;;;;/m1..../s1
Standard InChI Key: PJZSDFAYLJDUEZ-MUSPRJCLSA-K
Molfile:
RDKit 2D
89 98 0 0 0 0 0 0 0 0999 V2000
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11.4032 -12.0907 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
7.2508 0.6737 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
6 4 1 0
7 4 1 0
8 3 2 0
9 2 1 0
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11 2 2 0
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M CHG 6 54 -1 55 -1 56 -1 87 1 88 1 89 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: 1149.26 | Molecular Weight (Monoisotopic): 1148.2292 | 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):