ID: ALA4864043
Max Phase: Preclinical
Molecular Formula: C28H34FNO4
Molecular Weight: 467.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)C(=O)NCCc2ccc(F)cc2)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C28H34FNO4/c1-18-4-11-23-27(2,22(18)10-7-20-14-17-34-25(20)32)15-12-24(31)28(23,3)26(33)30-16-13-19-5-8-21(29)9-6-19/h5-10,14,22-24,31H,1,4,11-13,15-17H2,2-3H3,(H,30,33)/b10-7+/t22-,23+,24-,27+,28+/m1/s1
Standard InChI Key: KJMSCZWUZRKYGG-KNFRFKCCSA-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: 467.58 | Molecular Weight (Monoisotopic): 467.2472 | AlogP: 4.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.52 | CX Basic pKa: 0.27 | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: 1.98 |
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):