ID: ALA2448484
PubChem CID: 136254479
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#Cc1ccc2c(c1)-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/c1-57-24-21-38-37-17-11-33(67)27-32(37)10-16-39(38)48(57)22-25-58(57,68)23-7-5-3-2-4-6-8-31-9-15-40-44(26-31)53-59-49(40)61-54-46-29-35(79(72,73)74)13-19-42(46)51(63-54)65-56-47-30-36(80(75,76)77)14-20-43(47)52(66-56)64-55-45-28-34(78(69,70)71)12-18-41(45)50(60-53)62-55;;;;/h9,11-15,17-20,26-30,38-39,48,67-68H,3,5,7,10,16,21-25H2,1H3,(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-,48+,57+,58-;;;;/m1..../s1
Standard InChI Key: IYVPHEXGVBJZSI-NKXZUOIKSA-K
Molfile:
RDKit 2D
87 95 0 0 0 0 0 0 0 0999 V2000
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4.8017 -12.7761 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
-2.0530 -5.8833 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 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):