ID: ALA263114
Chembl Id: CHEMBL263114
PubChem CID: 44450523
Max Phase: Preclinical
Molecular Formula: C50H38N2O3S2
Molecular Weight: 779.00
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(OCC(=O)O)cc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1
Standard InChI: InChI=1S/C50H38N2O3S2/c1-50(2,3)35-18-14-33(15-19-35)48-39-24-25-40(52-39)49(34-16-20-36(21-17-34)55-30-45(53)54)44-29-27-42(57-44)47(32-12-8-5-9-13-32)38-23-22-37(51-38)46(31-10-6-4-7-11-31)41-26-28-43(48)56-41/h4-29H,30H2,1-3H3,(H,53,54)/b46-37-,46-41-,47-38-,47-42-,48-39-,48-43-,49-40-,49-44-
Standard InChI Key: CYNDHXSGBQRQBF-DPHKRITLSA-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: 779.00 | Molecular Weight (Monoisotopic): 778.2324 | AlogP: 13.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.31 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.08 | CX Basic pKa: 5.24 | CX LogP: 12.56 | CX LogD: 10.84 |
| Aromatic Rings: 7 | Heavy Atoms: 57 | QED Weighted: 0.17 | Np Likeness Score: -0.38 |
| 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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