ID: ALA4872842
Max Phase: Preclinical
Molecular Formula: C29H39NO5
Molecular Weight: 481.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CNCc3ccc(OC)c(OC)c3)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C29H39NO5/c1-19-6-11-25-28(2,22(19)9-8-21-13-15-35-27(21)32)14-12-26(31)29(25,3)18-30-17-20-7-10-23(33-4)24(16-20)34-5/h7-10,13,16,22,25-26,30-31H,1,6,11-12,14-15,17-18H2,2-5H3/b9-8+/t22-,25+,26-,28+,29+/m1/s1
Standard InChI Key: WRHXQVVQCGBXLO-OFFVUXLZSA-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: 481.63 | Molecular Weight (Monoisotopic): 481.2828 | AlogP: 4.58 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.02 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.54 | CX Basic pKa: 9.11 | CX LogP: 4.11 | CX LogD: 2.41 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.42 | Np Likeness Score: 2.13 |
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):