ID: ALA3671191
Chembl Id: CHEMBL3671191
PubChem CID: 136391796
Max Phase: Preclinical
Molecular Formula: C29H30N4O4
Molecular Weight: 498.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCC2(CC1)COc1ccccc12
Standard InChI: InChI=1S/C29H30N4O4/c1-18-14-24-21(26-22(27(34)31-24)16-30-33(26)19-6-12-36-13-7-19)15-20(18)28(35)32-10-8-29(9-11-32)17-37-25-5-3-2-4-23(25)29/h2-5,14-16,19H,6-13,17H2,1H3,(H,31,34)
Standard InChI Key: XWGHZCZDXDHBNV-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: 498.58 | Molecular Weight (Monoisotopic): 498.2267 | AlogP: 4.10 | #Rotatable Bonds: 2 |
| 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: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.45 | Np Likeness Score: -0.89 |
| 1. (2014) Pyrazoloquinoline compound, |
Source(1):
