ID: ALA2313143
Max Phase: Preclinical
Molecular Formula: C26H29NO8
Molecular Weight: 483.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)c1cc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc2cc(C(=O)OC)c(=O)oc12
Standard InChI: InChI=1S/C26H29NO8/c1-8-12(2)17-10-15(9-16-11-18(23(28)32-5)24(29)35-22(16)17)21-19(25(30)33-6)13(3)27-14(4)20(21)26(31)34-7/h9-12,21,27H,8H2,1-7H3
Standard InChI Key: WLJRQFMAWOSLPE-UHFFFAOYSA-N
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: 483.52 | Molecular Weight (Monoisotopic): 483.1893 | AlogP: 3.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.14 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: -0.20 |
References
| 1. Sashidhara KV, Kumar M, Khedgikar V, Kushwaha P, Modukuri RK, Kumar A, Gautam J, Singh D, Sridhar B, Trivedi R.. (2013) Discovery of coumarin-dihydropyridine hybrids as bone anabolic agents., 56 (1): [PMID:23214410] [10.1021/jm301281e] |
Source
Source(1):