ID: ALA3671184
Chembl Id: CHEMBL3671184
PubChem CID: 136391850
Max Phase: Preclinical
Molecular Formula: C29H34N6O3
Molecular Weight: 514.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(OC2CCN(C(=O)c3cc4c(cc3C)[nH]c(=O)c3cnn(C5CCN(C)CC5)c34)CC2)nc1
Standard InChI: InChI=1S/C29H34N6O3/c1-18-4-5-26(30-16-18)38-21-8-12-34(13-9-21)29(37)22-15-23-25(14-19(22)2)32-28(36)24-17-31-35(27(23)24)20-6-10-33(3)11-7-20/h4-5,14-17,20-21H,6-13H2,1-3H3,(H,32,36)
Standard InChI Key: FRZLNLJCGOPEID-UHFFFAOYSA-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: 514.63 | Molecular Weight (Monoisotopic): 514.2692 | AlogP: 3.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.35 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.96 | CX LogP: 2.47 | CX LogD: 0.90 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.44 | Np Likeness Score: -1.38 |
| 1. (2014) Pyrazoloquinoline compound, |
Source(1):
