ID: ALA4861072
Max Phase: Preclinical
Molecular Formula: C24H32N2O3S
Molecular Weight: 428.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CNCc3nccs3)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C24H32N2O3S/c1-16-4-7-19-23(2,18(16)6-5-17-9-12-29-22(17)28)10-8-20(27)24(19,3)15-25-14-21-26-11-13-30-21/h5-6,9,11,13,18-20,25,27H,1,4,7-8,10,12,14-15H2,2-3H3/b6-5+/t18-,19+,20-,23+,24+/m1/s1
Standard InChI Key: YDPABHGMONHORU-TUTXOWJCSA-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: 428.60 | Molecular Weight (Monoisotopic): 428.2134 | AlogP: 4.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.54 | CX Basic pKa: 7.97 | CX LogP: 3.16 | CX LogD: 2.48 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: 2.02 |
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):