ID: ALA3683688
Chembl Id: CHEMBL3683688
PubChem CID: 66580796
Max Phase: Preclinical
Molecular Formula: C24H32N4O5S
Molecular Weight: 488.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCN1CCC[C@H](n2nc(C(=O)N3CCOCC3)c3c2-c2cccc(C)c2S(=O)(=O)C3)C1
Standard InChI: InChI=1S/C24H32N4O5S/c1-17-5-3-7-19-22-20(16-34(30,31)23(17)19)21(24(29)27-10-13-33-14-11-27)25-28(22)18-6-4-8-26(15-18)9-12-32-2/h3,5,7,18H,4,6,8-16H2,1-2H3/t18-/m0/s1
Standard InChI Key: GVSPTNBTTDSKBX-SFHVURJKSA-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: 488.61 | Molecular Weight (Monoisotopic): 488.2093 | AlogP: 1.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.97 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.84 | CX Basic pKa: 7.02 | CX LogP: 1.13 | CX LogD: 0.98 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.63 | Np Likeness Score: -1.52 |
| 1. (2015) Tricyclic pyrazol amine derivatives, |
Source(1):
