| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4245109
Max Phase: Preclinical
Molecular Formula: C25H26N6O2
Molecular Weight: 442.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1ccc(-c2ccc(Cc3cc(C(=O)NC4CC5(COC5)C4)nc4c3ccn4C)cn2)n1
Standard InChI: InChI=1S/C25H26N6O2/c1-30-7-5-19-17(9-16-3-4-20(26-13-16)21-6-8-31(2)29-21)10-22(28-23(19)30)24(32)27-18-11-25(12-18)14-33-15-25/h3-8,10,13,18H,9,11-12,14-15H2,1-2H3,(H,27,32)
Standard InChI Key: IUJJCVDBXCQWRS-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: 442.52 | Molecular Weight (Monoisotopic): 442.2117 | AlogP: 2.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.86 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.84 | CX LogP: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.51 | Np Likeness Score: -0.89 |
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):