ID: ALA405870
Chembl Id: CHEMBL405870
PubChem CID: 44450685
Max Phase: Preclinical
Molecular Formula: C48H34N2O8S2
Molecular Weight: 830.94
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)COc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccc(OCC(=O)O)cc5)c5ccc2s5)[C@H](O)[C@@H]4O)C=C3)cc1
Standard InChI: InChI=1S/C48H34N2O8S2/c51-39(52)25-57-31-15-11-29(12-16-31)42-34-20-19-33(49-34)41(27-7-3-1-4-8-27)35-21-23-37(59-35)43(28-9-5-2-6-10-28)45-47(55)48(56)46(50-45)44(38-24-22-36(42)60-38)30-13-17-32(18-14-30)58-26-40(53)54/h1-24,47-48,55-56H,25-26H2,(H,51,52)(H,53,54)/b41-33-,41-35-,42-34-,42-36-,43-37-,44-38-,45-43-,46-44-/t47-,48+/m1/s1
Standard InChI Key: ILZSHSFSXUSFAS-RJWKPWAPSA-N
| 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: Small molecule | 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: 830.94 | Molecular Weight (Monoisotopic): 830.1757 | AlogP: 10.31 | #Rotatable Bonds: 10 |
| Polar Surface Area: 159.30 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.79 | CX Basic pKa: 4.87 | CX LogP: 8.19 | CX LogD: 3.26 |
| Aromatic Rings: 7 | Heavy Atoms: 60 | QED Weighted: 0.10 | Np Likeness Score: -0.14 |
| 1. Ngen EJ, Daniels TS, Murthy RS, Detty MR, You Y.. (2008) Core-modified porphyrins. Part 6: Effects of lipophilicity and core structures on physicochemical and biological properties in vitro., 16 (6): [PMID:18164203] [10.1016/j.bmc.2007.12.023] |
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