ID: ALA263115
Chembl Id: CHEMBL263115
PubChem CID: 44450524
Max Phase: Preclinical
Molecular Formula: C44H24F3N2NaO3S3
Molecular Weight: 782.89
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)([O-])c1ccc(-c2c3nc(c(-c4ccc(F)cc4)c4ccc(s4)c(-c4ccc(F)cc4)c4nc(c(-c5ccc(F)cc5)c5ccc2s5)C=C4)C=C3)cc1.[Na+]
Standard InChI: InChI=1S/C44H25F3N2O3S3.Na/c45-29-9-1-25(2-10-29)41-33-17-18-34(48-33)42(26-3-11-30(46)12-4-26)39-23-24-40(54-39)44(28-7-15-32(16-8-28)55(50,51)52)36-20-19-35(49-36)43(38-22-21-37(41)53-38)27-5-13-31(47)14-6-27;/h1-24H,(H,50,51,52);/q;+1/p-1/b41-33-,41-37-,42-34-,42-39-,43-35-,43-38-,44-36-,44-40-;
Standard InChI Key: ACLRSYTUHFXPTK-WVGKTRQHSA-M
| 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: 782.89 | Molecular Weight (Monoisotopic): 782.0979 | AlogP: 12.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.15 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -1.46 | CX Basic pKa: 4.83 | CX LogP: 10.00 | CX LogD: 10.16 |
| Aromatic Rings: 7 | Heavy Atoms: 55 | QED Weighted: 0.18 | Np Likeness Score: -0.37 |
| 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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