ID: ALA3683697
Chembl Id: CHEMBL3683697
PubChem CID: 66580856
Max Phase: Preclinical
Molecular Formula: C25H27N5O4S
Molecular Weight: 493.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1nn([C@H]2CCCN(c3cccnc3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
Standard InChI: InChI=1S/C25H27N5O4S/c31-25(28-11-13-34-14-12-28)23-21-17-35(32,33)22-8-2-1-7-20(22)24(21)30(27-23)19-6-4-10-29(16-19)18-5-3-9-26-15-18/h1-3,5,7-9,15,19H,4,6,10-14,16-17H2/t19-/m0/s1
Standard InChI Key: CQPIITBUFCLJQW-IBGZPJMESA-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: 493.59 | Molecular Weight (Monoisotopic): 493.1784 | AlogP: 2.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.63 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.78 | CX Basic pKa: 5.57 | CX LogP: 1.34 | CX LogD: 1.33 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.55 | Np Likeness Score: -1.67 |
| 1. (2015) Tricyclic pyrazol amine derivatives, |
Source(1):
