ID: ALA3671195
Chembl Id: CHEMBL3671195
PubChem CID: 136152674
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(C4CCCC4)c23)C[C@@H]1C
Standard InChI: InChI=1S/C26H35N5O3/c1-17-13-23-21(24-22(25(32)28-23)15-27-31(24)19-7-4-5-8-19)14-20(17)26(33)30-11-10-29(18(2)16-30)9-6-12-34-3/h13-15,18-19H,4-12,16H2,1-3H3,(H,28,32)/t18-/m0/s1
Standard InChI Key: OJYMQXNYCGSHFL-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: 3.48 | #Rotatable Bonds: 6 |
| 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: 2.53 | CX LogD: 2.15 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.56 | Np Likeness Score: -1.42 |
| 1. (2014) Pyrazoloquinoline compound, |
Source(1):
