ID: ALA3683687
Chembl Id: CHEMBL3683687
PubChem CID: 66580795
Max Phase: Preclinical
Molecular Formula: C26H29N5O4S
Molecular Weight: 507.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1nn([C@H]2CCCN(Cc3cccnc3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
Standard InChI: InChI=1S/C26H29N5O4S/c32-26(30-11-13-35-14-12-30)24-22-18-36(33,34)23-8-2-1-7-21(23)25(22)31(28-24)20-6-4-10-29(17-20)16-19-5-3-9-27-15-19/h1-3,5,7-9,15,20H,4,6,10-14,16-18H2/t20-/m0/s1
Standard InChI Key: RNJXEBWYBBNUDN-FQEVSTJZSA-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: 507.62 | Molecular Weight (Monoisotopic): 507.1940 | AlogP: 2.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.63 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.78 | CX Basic pKa: 6.29 | CX LogP: 1.17 | CX LogD: 1.14 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.54 | Np Likeness Score: -1.68 |
| 1. (2015) Tricyclic pyrazol amine derivatives, |
Source(1):
