ID: ALA3683686
Chembl Id: CHEMBL3683686
PubChem CID: 66581005
Max Phase: Preclinical
Molecular Formula: C27H37N5O4S
Molecular Weight: 527.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1nn([C@H]2CCCN(CCN3CCCCC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
Standard InChI: InChI=1S/C27H37N5O4S/c33-27(31-15-17-36-18-16-31)25-23-20-37(34,35)24-9-3-2-8-22(24)26(23)32(28-25)21-7-6-12-30(19-21)14-13-29-10-4-1-5-11-29/h2-3,8-9,21H,1,4-7,10-20H2/t21-/m0/s1
Standard InChI Key: MGWPOIMLIUPKNZ-NRFANRHFSA-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: 527.69 | Molecular Weight (Monoisotopic): 527.2566 | AlogP: 2.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.98 | Molecular Species: BASE | HBA: 8 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.78 | CX Basic pKa: 8.86 | CX LogP: 1.53 | CX LogD: 0.06 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.59 | Np Likeness Score: -1.46 |
| 1. (2015) Tricyclic pyrazol amine derivatives, |
Source(1):
