ID: ALA4210668
Chembl Id: CHEMBL4210668
PubChem CID: 135126271
Max Phase: Preclinical
Molecular Formula: C22H22F2N4O2
Molecular Weight: 412.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(N2CC(NC(=O)c3ccc4nc(C)cc(C)c4c3)C2)cc(OC(F)F)n1
Standard InChI: InChI=1S/C22H22F2N4O2/c1-12-6-13(2)25-19-5-4-15(8-18(12)19)21(29)27-16-10-28(11-16)17-7-14(3)26-20(9-17)30-22(23)24/h4-9,16,22H,10-11H2,1-3H3,(H,27,29)
Standard InChI Key: IHRLLUNZRZZWBF-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: 412.44 | Molecular Weight (Monoisotopic): 412.1711 | AlogP: 3.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.66 | CX LogP: 3.93 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.69 | Np Likeness Score: -1.44 |
| 1. Long MF, Engers JL, Chang S, Zhan X, Weiner RL, Luscombe VB, Rodriguez AL, Cho HP, Niswender CM, Bridges TM, Conn PJ, Engers DW, Lindsley CW.. (2017) Discovery of a novel 2,4-dimethylquinoline-6-carboxamide M4 positive allosteric modulator (PAM) chemotype via scaffold hopping., 27 (22): [PMID:29037946] [10.1016/j.bmcl.2017.10.016] |
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