| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4639222
Max Phase: Preclinical
Molecular Formula: C19H21ClN6O2
Molecular Weight: 400.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(N2CC(NC(=O)c3ccc4nn(C)c(C)c4c3N)C2)c(Cl)cn1
Standard InChI: InChI=1S/C19H21ClN6O2/c1-10-17-14(24-25(10)2)5-4-12(18(17)21)19(27)23-11-8-26(9-11)15-6-16(28-3)22-7-13(15)20/h4-7,11H,8-9,21H2,1-3H3,(H,23,27)
Standard InChI Key: OIQKUMPIYFHKIE-UHFFFAOYSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor M4 6041 Activities
Associated Targets(non-human)
Muscarinic acetylcholine receptor M4 559 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 400.87 | Molecular Weight (Monoisotopic): 400.1415 | AlogP: 2.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.30 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.75 | CX LogP: 2.49 | CX LogD: 2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -1.45 |
References
| 1. Temple KJ, Long MF, Engers JL, Watson KJ, Chang S, Luscombe VB, Rodriguez AL, Niswender CM, Bridges TM, Conn PJ, Engers DW, Lindsley CW.. (2020) Discovery of structurally distinct tricyclic M4 positive allosteric modulator (PAM) chemotypes., 30 (4): [PMID:31787491] [10.1016/j.bmcl.2019.126811] |
Source
Source(1):