ID: ALA3671188
Chembl Id: CHEMBL3671188
PubChem CID: 136618974
Max Phase: Preclinical
Molecular Formula: C24H28F3N5O4
Molecular Weight: 507.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2[nH]c(=O)c3cnn([C@H]4CCOC4)c3c2cc1C(=O)N1CCN(CCCOC(F)(F)F)CC1
Standard InChI: InChI=1S/C24H28F3N5O4/c1-15-11-20-18(21-19(22(33)29-20)13-28-32(21)16-3-10-35-14-16)12-17(15)23(34)31-7-5-30(6-8-31)4-2-9-36-24(25,26)27/h11-13,16H,2-10,14H2,1H3,(H,29,33)/t16-/m0/s1
Standard InChI Key: KEBDWLITPRZZFP-INIZCTEOSA-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: 507.51 | Molecular Weight (Monoisotopic): 507.2093 | AlogP: 2.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.69 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.29 | CX LogP: 2.25 | CX LogD: 2.22 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.52 | Np Likeness Score: -1.28 |
| 1. (2014) Pyrazoloquinoline compound, |
Source(1):
