ID: ALA4876770
Max Phase: Preclinical
Molecular Formula: C26H35NO3S
Molecular Weight: 441.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CNCCc3cccs3)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C26H35NO3S/c1-18-6-9-22-25(2,21(18)8-7-19-12-15-30-24(19)29)13-10-23(28)26(22,3)17-27-14-11-20-5-4-16-31-20/h4-5,7-8,12,16,21-23,27-28H,1,6,9-11,13-15,17H2,2-3H3/b8-7+/t21-,22+,23-,25+,26+/m1/s1
Standard InChI Key: WHRJJOZKHOAGQO-BXXQYBJOSA-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: 441.64 | Molecular Weight (Monoisotopic): 441.2338 | AlogP: 4.67 | #Rotatable Bonds: 7 |
| Polar Surface Area: 58.56 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.54 | CX Basic pKa: 9.97 | CX LogP: 4.63 | CX LogD: 2.14 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.37 | Np Likeness Score: 1.92 |
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):