ID: ALA4876677
Max Phase: Preclinical
Molecular Formula: C29H36F3NO3
Molecular Weight: 503.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CNCCc3ccc(C(F)(F)F)cc3)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C29H36F3NO3/c1-19-4-11-24-27(2,23(19)10-7-21-14-17-36-26(21)35)15-12-25(34)28(24,3)18-33-16-13-20-5-8-22(9-6-20)29(30,31)32/h5-10,14,23-25,33-34H,1,4,11-13,15-18H2,2-3H3/b10-7+/t23-,24+,25-,27+,28+/m1/s1
Standard InChI Key: JFRALMZYXVZVRN-WRQFLNOGSA-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: 503.61 | Molecular Weight (Monoisotopic): 503.2647 | AlogP: 5.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 58.56 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.54 | CX Basic pKa: 9.98 | CX LogP: 5.59 | CX LogD: 3.10 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: 1.91 |
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):