ID: ALA2448485
PubChem CID: 136244533
Max Phase: Preclinical
Molecular Formula: C52H37N8Na3O11S3Zn
Molecular Weight: 1049.14
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#Cc1ccc2c(c1)-c1nc-2nc2[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/C52H40N8O11S3.3Na.Zn/c1-51-17-15-32-31-10-4-27(61)21-26(31)3-9-33(32)42(51)16-19-52(51,62)18-14-25-2-8-34-38(20-25)47-54-43(34)53-44-35-11-5-29(73(66,67)68)23-40(35)49(56-44)60-50-41-24-30(74(69,70)71)7-13-37(41)46(59-50)58-48-39-22-28(72(63,64)65)6-12-36(39)45(55-47)57-48;;;;/h2,4-8,10-13,20-24,32-33,42,61-62H,3,9,15-17,19H2,1H3,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H2,53,54,55,56,57,58,59,60);;;;/q;3*+1;/p-3/t32-,33-,42+,51+,52-;;;;/m1..../s1
Standard InChI Key: QWHJECRFEPKTOD-WVCNVRPOSA-K
Molfile:
RDKit 2D
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14.2148 -3.9262 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
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M CHG 6 50 -1 52 -1 53 -1 79 1 80 1 81 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: 1049.14 | Molecular Weight (Monoisotopic): 1048.1979 | 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):