ID: ALA454168
Max Phase: Preclinical
Molecular Formula: C18H16ClN3O3
Molecular Weight: 357.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=O)c2cnccc2Cl)[C@@H]1O
Standard InChI: InChI=1S/C18H16ClN3O3/c1-18(2)16(23)15(11-7-10(8-20)3-4-14(11)25-18)22-17(24)12-9-21-6-5-13(12)19/h3-7,9,15-16,23H,1-2H3,(H,22,24)/t15-,16+/m1/s1
Standard InChI Key: DKLSANAPYHSDAF-CVEARBPZSA-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: 357.80 | Molecular Weight (Monoisotopic): 357.0880 | AlogP: 2.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 95.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.27 | CX Basic pKa: 2.86 | CX LogP: 1.81 | CX LogD: 1.81 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.86 | Np Likeness Score: -0.27 |
| 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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