ID: ALA508720
Max Phase: Preclinical
Molecular Formula: C19H21N2O3P
Molecular Weight: 356.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)Oc2ccc(C#N)cc2[C@@H](NP(C)(=O)c2ccccc2)[C@@H]1O
Standard InChI: InChI=1S/C19H21N2O3P/c1-19(2)18(22)17(15-11-13(12-20)9-10-16(15)24-19)21-25(3,23)14-7-5-4-6-8-14/h4-11,17-18,22H,1-3H3,(H,21,23)/t17-,18+,25?/m1/s1
Standard InChI Key: KUKOBIYRPWXHMP-GHTAMBSGSA-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: 356.36 | Molecular Weight (Monoisotopic): 356.1290 | AlogP: 2.95 | #Rotatable Bonds: 3 |
| 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: 13.05 | CX Basic pKa: 2.92 | CX LogP: 1.87 | CX LogD: 1.87 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: 0.24 |
| 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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