ID: ALA2313436
Max Phase: Preclinical
Molecular Formula: C30H35NO7
Molecular Weight: 521.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(C(C)CC)c2oc(=O)c(C(=O)OC)cc2c1
Standard InChI: InChI=1S/C30H35NO7/c1-8-15(3)19-11-17(10-18-12-20(27(33)36-7)28(34)38-26(18)19)24-23(29(35)37-9-2)16(4)31-21-13-30(5,6)14-22(32)25(21)24/h10-12,15,24,31H,8-9,13-14H2,1-7H3
Standard InChI Key: VKPFIVLYJDCTDG-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: 521.61 | Molecular Weight (Monoisotopic): 521.2414 | AlogP: 5.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.91 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.40 | Np Likeness Score: -0.51 |
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):