ID: ALA461800
Max Phase: Preclinical
Molecular Formula: C22H21N3O2
Molecular Weight: 359.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)c(-c2ccccc2)n1
Standard InChI: InChI=1S/C22H21N3O2/c1-14-13-25(21(24-14)16-7-5-4-6-8-16)19-17-11-15(12-23)9-10-18(17)27-22(2,3)20(19)26/h4-11,13,19-20,26H,1-3H3/t19-,20+/m1/s1
Standard InChI Key: YMPLHFGZNFZQLU-UXHICEINSA-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: 359.43 | Molecular Weight (Monoisotopic): 359.1634 | AlogP: 3.85 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.18 | CX Basic pKa: 5.63 | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -0.26 |
| 1. Zhang X, Qiu Y, Li X, Bhattacharjee S, Woods M, Kraft P, Lundeen SG, Sui Z.. (2009) Discovery and structure-activity relationships of a novel series of benzopyran-based K(ATP) openers for urge urinary incontinence., 17 (2): [PMID:19101153] [10.1016/j.bmc.2008.11.055] |
Source(1):
