ID: ALA3928704
Chembl Id: CHEMBL3928704
PubChem CID: 23106360
Max Phase: Preclinical
Molecular Formula: C28H32N2O5S
Molecular Weight: 508.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(OCc2ccc(/C=C/C(=O)O)cc2C)c(N(CC(C)C)S(=O)(=O)c2cccnc2)cc1C
Standard InChI: InChI=1S/C28H32N2O5S/c1-19(2)17-30(36(33,34)25-7-6-12-29-16-25)26-14-20(3)21(4)15-27(26)35-18-24-10-8-23(13-22(24)5)9-11-28(31)32/h6-16,19H,17-18H2,1-5H3,(H,31,32)/b11-9+
Standard InChI Key: ILTMQNRYNXMLNS-PKNBQFBNSA-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: 508.64 | Molecular Weight (Monoisotopic): 508.2032 | AlogP: 5.53 | #Rotatable Bonds: 10 |
| Polar Surface Area: 96.80 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.99 | CX Basic pKa: 1.06 | CX LogP: 5.98 | CX LogD: 2.82 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.36 | Np Likeness Score: -0.92 |
| 1. (2015) Therapeutic agent for urinary excretion disorder, |
Source(1):
