ID: ALA4857572
Max Phase: Preclinical
Molecular Formula: C28H37NO4
Molecular Weight: 451.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CNCc3cccc(OC)c3)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C28H37NO4/c1-19-8-11-24-27(2,23(19)10-9-21-13-15-33-26(21)31)14-12-25(30)28(24,3)18-29-17-20-6-5-7-22(16-20)32-4/h5-7,9-10,13,16,23-25,29-30H,1,8,11-12,14-15,17-18H2,2-4H3/b10-9+/t23-,24+,25-,27+,28+/m1/s1
Standard InChI Key: TWQGSHDSDJRYGS-PEZDBGMUSA-N
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 451.61 | Molecular Weight (Monoisotopic): 451.2723 | AlogP: 4.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.79 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.54 | CX Basic pKa: 9.17 | CX LogP: 4.27 | CX LogD: 2.50 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.47 | Np Likeness Score: 2.12 |
References
| 1. Zhang S, Zhang Y, Fang Y, Chen H, Hao M, Tan Q, Hu C, Zhou H, Xu J, Gu Q.. (2021) Synthesis and evaluation of andrographolide derivatives as potent anti-osteoporosis agents in vitro and in vivo., 213 [PMID:33485256] [10.1016/j.ejmech.2021.113185] |
Source
Source(1):