ID: ALA3671187
Chembl Id: CHEMBL3671187
PubChem CID: 136618984
Max Phase: Preclinical
Molecular Formula: C24H28N4O4
Molecular Weight: 436.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2[nH]c(=O)c3cnn([C@H]4CCOC4)c3c2cc1C(=O)N1CCC(OC2CC2)CC1
Standard InChI: InChI=1S/C24H28N4O4/c1-14-10-21-19(22-20(23(29)26-21)12-25-28(22)15-6-9-31-13-15)11-18(14)24(30)27-7-4-17(5-8-27)32-16-2-3-16/h10-12,15-17H,2-9,13H2,1H3,(H,26,29)/t15-/m0/s1
Standard InChI Key: DUPHHUHDJGUIAV-HNNXBMFYSA-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: 436.51 | Molecular Weight (Monoisotopic): 436.2111 | AlogP: 2.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.23 | CX LogD: 1.23 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.68 | Np Likeness Score: -0.89 |
| 1. (2014) Pyrazoloquinoline compound, |
Source(1):
