ID: ALA2373131
PubChem CID: 73351846
Max Phase: Preclinical
Molecular Formula: C64H62N8O2Zn
Molecular Weight: 977.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCc1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(CCCC)cc41)-c1ccc(C#C[C@@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc1-3)c1ccc(CCCC)cc21.[Zn+2]
Standard InChI: InChI=1S/C64H62N8O2.Zn/c1-5-8-11-37-14-20-46-50(32-37)59-65-55(46)67-60-52-34-39(13-10-7-3)16-22-48(52)57(69-60)71-62-53-35-40(17-23-49(53)58(72-62)70-61-51-33-38(12-9-6-2)15-21-47(51)56(66-59)68-61)26-30-64(74)31-28-54-45-24-18-41-36-42(73)19-25-43(41)44(45)27-29-63(54,64)4;/h14-17,19-23,25,32-36,44-45,54,74H,5-13,18,24,27-29,31H2,1-4H3,(H-2,65,66,67,68,69,70,71,72,73);/q-2;+2/t44-,45-,54+,63+,64-;/m1./s1
Standard InChI Key: IRRAEEOXWVWCED-QWKBSOTMSA-N
Molfile:
RDKit 2D
78 89 0 0 0 0 0 0 0 0999 V2000
10.9902 -0.7661 0.0000 Zn 0 0 0 0 0 15 0 0 0 0 0 0
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16.7823 -2.1111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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8.5341 -6.8511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2608 -5.5888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9876 -6.8553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 4 1 0
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M CHG 3 1 2 4 -1 5 -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: 977.27 | Molecular Weight (Monoisotopic): 976.5152 | AlogP: 14.24 | #Rotatable Bonds: 9 |
| Polar Surface Area: 149.38 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.33 | CX Basic pKa: 0.04 | CX LogP: 15.92 | CX LogD: 15.92 |
| Aromatic Rings: 8 | Heavy Atoms: 74 | QED Weighted: 0.10 | Np Likeness Score: 0.43 |
| 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):