| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4248069
Max Phase: Preclinical
Molecular Formula: C24H24N4O2S
Molecular Weight: 432.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1ccc2c(Cc3ccc(-c4nccs4)cc3)cc(C(=O)NC3CCOCC3)nc21
Standard InChI: InChI=1S/C24H24N4O2S/c1-28-10-6-20-18(14-16-2-4-17(5-3-16)24-25-9-13-31-24)15-21(27-22(20)28)23(29)26-19-7-11-30-12-8-19/h2-6,9-10,13,15,19H,7-8,11-12,14H2,1H3,(H,26,29)
Standard InChI Key: CWRRMNVNZUOZDX-UHFFFAOYSA-N
Associated Targets(non-human)
Muscarinic acetylcholine receptor M1 3437 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 432.55 | Molecular Weight (Monoisotopic): 432.1620 | AlogP: 4.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.66 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -1.09 |
References
| 1. Engers JL, Childress ES, Long MF, Capstick RA, Luscombe VB, Cho HP, Dickerson JW, Rook JM, Blobaum AL, Niswender CM, Engers DW, Conn PJ, Lindsley CW.. (2018) VU6007477, a Novel M1 PAM Based on a Pyrrolo[2,3-b]pyridine Carboxamide Core Devoid of Cholinergic Adverse Events., 9 (9): [PMID:30258541] [10.1021/acsmedchemlett.8b00261] |
Source
Source(1):