| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4247625
Max Phase: Preclinical
Molecular Formula: C24H26N6O3
Molecular Weight: 446.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCOC[C@H]4O)nc4c3ccn4C)cn2)n1
Standard InChI: InChI=1S/C24H26N6O3/c1-29-8-5-17-16(11-15-3-4-18(25-13-15)19-6-9-30(2)28-19)12-21(26-23(17)29)24(32)27-20-7-10-33-14-22(20)31/h3-6,8-9,12-13,20,22,31H,7,10-11,14H2,1-2H3,(H,27,32)/t20-,22-/m1/s1
Standard InChI Key: APIVEMQPMAEJCG-IFMALSPDSA-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: 446.51 | Molecular Weight (Monoisotopic): 446.2066 | AlogP: 1.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.09 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.78 | CX Basic pKa: 1.84 | CX LogP: 1.90 | CX LogD: 1.90 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.48 | Np Likeness Score: -0.68 |
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):