ID: ALA3683699
Chembl Id: CHEMBL3683699
PubChem CID: 66579030
Max Phase: Preclinical
Molecular Formula: C22H22N4O5S
Molecular Weight: 454.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCN1c2c(C(=O)N3CCOCC3)nn(-c3ccccc3)c2-c2ccccc2S1(=O)=O
Standard InChI: InChI=1S/C22H22N4O5S/c1-30-15-25-21-19(22(27)24-11-13-31-14-12-24)23-26(16-7-3-2-4-8-16)20(21)17-9-5-6-10-18(17)32(25,28)29/h2-10H,11-15H2,1H3
Standard InChI Key: ZTXNRTOMMWDGJY-UHFFFAOYSA-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: 454.51 | Molecular Weight (Monoisotopic): 454.1311 | AlogP: 2.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.89 | CX LogD: 1.89 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: -1.56 |
| 1. (2015) Tricyclic pyrazol amine derivatives, |
Source(1):
