ID: ALA3671192
Chembl Id: CHEMBL3671192
PubChem CID: 136505918
Max Phase: Preclinical
Molecular Formula: C27H35F2N5O3
Molecular Weight: 515.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(C4CCC(F)(F)CC4)c23)C[C@@H]1C
Standard InChI: InChI=1S/C27H35F2N5O3/c1-17-13-23-21(14-20(17)26(36)33-11-10-32(18(2)16-33)9-4-12-37-3)24-22(25(35)31-23)15-30-34(24)19-5-7-27(28,29)8-6-19/h13-15,18-19H,4-12,16H2,1-3H3,(H,31,35)/t18-/m0/s1
Standard InChI Key: JAONZPKISSEURV-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: 515.61 | Molecular Weight (Monoisotopic): 515.2708 | AlogP: 4.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.55 | CX LogP: 2.46 | CX LogD: 2.08 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.50 | Np Likeness Score: -1.25 |
| 1. (2014) Pyrazoloquinoline compound, |
Source(1):
