ID: ALA3671194
Chembl Id: CHEMBL3671194
PubChem CID: 136618932
Max Phase: Preclinical
Molecular Formula: C26H35N5O3
Molecular Weight: 465.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(CC4CCC4)c23)C[C@@H]1C
Standard InChI: InChI=1S/C26H35N5O3/c1-17-12-23-21(24-22(25(32)28-23)14-27-31(24)16-19-6-4-7-19)13-20(17)26(33)30-10-9-29(18(2)15-30)8-5-11-34-3/h12-14,18-19H,4-11,15-16H2,1-3H3,(H,28,32)/t18-/m0/s1
Standard InChI Key: HQWNFPJNIHUCAO-SFHVURJKSA-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: 465.60 | Molecular Weight (Monoisotopic): 465.2740 | AlogP: 3.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.55 | CX LogP: 2.40 | CX LogD: 2.02 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.54 | Np Likeness Score: -1.49 |
| 1. (2014) Pyrazoloquinoline compound, |
Source(1):
