ID: ALA2448496
PubChem CID: 136254481
Max Phase: Preclinical
Molecular Formula: C56H39N8Na3O11S3Zn
Molecular Weight: 1099.20
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@]2(O)C#Cc1cccc2cc3c(cc12)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(S(=O)(=O)[O-])cc41)-c1ccc(S(=O)(=O)[O-])cc1-3)c1cc(S(=O)(=O)[O-])ccc21.[Na+].[Na+].[Na+].[Zn]
Standard InChI: InChI=1S/C56H42N8O11S3.3Na.Zn/c1-55-18-16-35-34-11-6-30(65)21-29(34)5-10-36(35)46(55)17-20-56(55,66)19-15-27-3-2-4-28-22-41-45(26-40(27)28)54-62-49-37-12-7-31(76(67,68)69)23-42(37)51(59-49)58-48-39-14-9-33(78(73,74)75)25-44(39)53(61-48)64-52-43-24-32(77(70,71)72)8-13-38(43)47(60-52)57-50(41)63-54;;;;/h2-4,6-9,11-14,21-26,35-36,46,65-66H,5,10,16-18,20H2,1H3,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H2,57,58,59,60,61,62,63,64);;;;/q;3*+1;/p-3/t35-,36-,46+,55+,56-;;;;/m1..../s1
Standard InChI Key: LQMZUKLEPBBCIH-QQKGQFRNSA-K
Molfile:
RDKit 2D
85 94 0 0 0 0 0 0 0 0999 V2000
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10.0523 0.0000 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
0.0000 -6.9545 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
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M CHG 6 54 -1 56 -1 57 -1 83 1 84 1 85 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: 1099.20 | Molecular Weight (Monoisotopic): 1098.2135 | 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):