ID: ALA3683684
Chembl Id: CHEMBL3683684
PubChem CID: 66580648
Max Phase: Preclinical
Molecular Formula: C27H37N5O5S
Molecular Weight: 543.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1nn([C@H]2CCCN(CCN3CCC(O)CC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
Standard InChI: InChI=1S/C27H37N5O5S/c33-21-7-10-29(11-8-21)12-13-30-9-3-4-20(18-30)32-26-22-5-1-2-6-24(22)38(35,36)19-23(26)25(28-32)27(34)31-14-16-37-17-15-31/h1-2,5-6,20-21,33H,3-4,7-19H2/t20-/m0/s1
Standard InChI Key: CBLXFJOGYFFYFS-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: 543.69 | Molecular Weight (Monoisotopic): 543.2515 | AlogP: 1.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.21 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.77 | CX Basic pKa: 8.36 | CX LogP: 0.00 | CX LogD: -1.01 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.60 | Np Likeness Score: -1.34 |
| 1. (2015) Tricyclic pyrazol amine derivatives, |
Source(1):
