ID: ALA4217609
Chembl Id: CHEMBL4217609
PubChem CID: 145974738
Max Phase: Preclinical
Molecular Formula: C21H19F3N4O
Molecular Weight: 400.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)c2cc(C(=O)NC3CN(c4ccnc(C(F)(F)F)c4)C3)ccc2n1
Standard InChI: InChI=1S/C21H19F3N4O/c1-12-7-13(2)26-18-4-3-14(8-17(12)18)20(29)27-15-10-28(11-15)16-5-6-25-19(9-16)21(22,23)24/h3-9,15H,10-11H2,1-2H3,(H,27,29)
Standard InChI Key: DNSYGEFBGYIWPI-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: 400.40 | Molecular Weight (Monoisotopic): 400.1511 | AlogP: 3.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.72 | CX LogP: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: -1.47 |
| 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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