ID: ALA508490
Max Phase: Preclinical
Molecular Formula: C19H16Cl2N2O3
Molecular Weight: 391.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)[C@@H]1O
Standard InChI: InChI=1S/C19H16Cl2N2O3/c1-19(2)17(24)16(12-7-10(9-22)3-6-15(12)26-19)23-18(25)11-4-5-13(20)14(21)8-11/h3-8,16-17,24H,1-2H3,(H,23,25)/t16-,17+/m1/s1
Standard InChI Key: ZPTXVIWXGDGGTD-SJORKVTESA-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: 391.25 | Molecular Weight (Monoisotopic): 390.0538 | AlogP: 3.87 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.11 | CX Basic pKa: | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: -0.35 |
| 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] |
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