ID: ALA3671193
Chembl Id: CHEMBL3671193
PubChem CID: 136618988
Max Phase: Preclinical
Molecular Formula: C25H33N5O3
Molecular Weight: 451.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(CC4CC4)c23)C[C@@H]1C
Standard InChI: InChI=1S/C25H33N5O3/c1-16-11-22-20(23-21(24(31)27-22)13-26-30(23)15-18-5-6-18)12-19(16)25(32)29-9-8-28(17(2)14-29)7-4-10-33-3/h11-13,17-18H,4-10,14-15H2,1-3H3,(H,27,31)/t17-/m0/s1
Standard InChI Key: KMBUEHAGOPXACZ-KRWDZBQOSA-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: 451.57 | Molecular Weight (Monoisotopic): 451.2583 | AlogP: 2.78 | #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: 1.96 | CX LogD: 1.57 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.56 | Np Likeness Score: -1.55 |
| 1. (2014) Pyrazoloquinoline compound, |
Source(1):
