ID: ALA217605
Chembl Id: CHEMBL217605
PubChem CID: 44417934
Max Phase: Preclinical
Molecular Formula: C24H26FN5O2
Molecular Weight: 435.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)Cc1ccc(CCN2CCn3nc(C(=O)Nc4ccc(F)cc4)cc3C2=O)cc1
Standard InChI: InChI=1S/C24H26FN5O2/c1-28(2)16-18-5-3-17(4-6-18)11-12-29-13-14-30-22(24(29)32)15-21(27-30)23(31)26-20-9-7-19(25)8-10-20/h3-10,15H,11-14,16H2,1-2H3,(H,26,31)
Standard InChI Key: XNTYBRAFFZQBDC-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: 435.50 | Molecular Weight (Monoisotopic): 435.2071 | AlogP: 3.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.47 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.98 | CX Basic pKa: 8.86 | CX LogP: 3.02 | CX LogD: 1.55 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.62 | Np Likeness Score: -1.84 |
| 1. Meyers KM, Méndez-Andino J, Colson AO, Hu XE, Wos JA, Mitchell MC, Hodge K, Howard J, Paris JL, Dowty ME, Obringer CM, Reizes O.. (2007) Novel pyrazolopiperazinone- and pyrrolopiperazinone-based MCH-R1 antagonists., 17 (3): [PMID:17174091] [10.1016/j.bmcl.2006.10.096] |
| 2. Helal MA, Chittiboyina AG, Avery MA.. (2019) Identification of a new small molecule chemotype of Melanin Concentrating Hormone Receptor-1 antagonists using pharmacophore-based virtual screening., 29 (24): [PMID:31678007] [10.1016/j.bmcl.2019.126741] |
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