ID: ALA2269960
Chembl Id: CHEMBL2269960
PubChem CID: 76326831
Max Phase: Preclinical
Molecular Formula: C21H31N3O3
Molecular Weight: 373.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1cc(C(=O)NCCOc2ccc(CCOCC)cc2C)n(C)n1
Standard InChI: InChI=1S/C21H31N3O3/c1-5-7-18-15-19(24(4)23-18)21(25)22-11-13-27-20-9-8-17(14-16(20)3)10-12-26-6-2/h8-9,14-15H,5-7,10-13H2,1-4H3,(H,22,25)
Standard InChI Key: ZDLPLLKHSVVXGP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 373.50 | Molecular Weight (Monoisotopic): 373.2365 | AlogP: 3.07 | #Rotatable Bonds: 11 |
| Polar Surface Area: 65.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.02 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -1.39 |
| 1. OBATA T, FUJII K, FUNAKI E, TSUTSUMIUTI K, OHOKA A, SUIZU S, KANETSUKI Y. (1999) Synthesis and Selective Bioactivity of New Pyrazolecarboxamide Derivatives, 24 (1): [10.1584/jpestics.24.33] |
Source(1):
