ID: ALA4858462
Max Phase: Preclinical
Molecular Formula: C26H34N2O3
Molecular Weight: 422.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CNCc3ccncc3)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C26H34N2O3/c1-18-4-7-22-25(2,21(18)6-5-20-11-15-31-24(20)30)12-8-23(29)26(22,3)17-28-16-19-9-13-27-14-10-19/h5-6,9-11,13-14,21-23,28-29H,1,4,7-8,12,15-17H2,2-3H3/b6-5+/t21-,22+,23-,25+,26+/m1/s1
Standard InChI Key: GBROCKXFJPRKTL-UNHSGEALSA-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: 422.57 | Molecular Weight (Monoisotopic): 422.2569 | AlogP: 3.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.45 | 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: 9.01 | CX LogP: 3.21 | CX LogD: 1.59 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: 2.26 |
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):