ID: ALA2311555
Max Phase: Preclinical
Molecular Formula: C28H33NO8
Molecular Weight: 511.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(C(C)(C)C)c2oc(=O)c(C(=O)OC)cc2c1
Standard InChI: InChI=1S/C28H33NO8/c1-9-35-26(32)20-14(3)29-15(4)21(27(33)36-10-2)22(20)16-11-17-12-18(24(30)34-8)25(31)37-23(17)19(13-16)28(5,6)7/h11-13,22,29H,9-10H2,1-8H3
Standard InChI Key: SCRBFJZAKHDZJK-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: 511.57 | Molecular Weight (Monoisotopic): 511.2206 | AlogP: 4.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.14 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.34 | Np Likeness Score: -0.29 |
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):