ID: ALA4875427
Max Phase: Preclinical
Molecular Formula: C29H37NO5
Molecular Weight: 479.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)C(=O)NCCc2ccc(OC)cc2)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C29H37NO5/c1-19-5-12-24-28(2,23(19)11-8-21-15-18-35-26(21)32)16-13-25(31)29(24,3)27(33)30-17-14-20-6-9-22(34-4)10-7-20/h6-11,15,23-25,31H,1,5,12-14,16-18H2,2-4H3,(H,30,33)/b11-8+/t23-,24+,25-,28+,29+/m1/s1
Standard InChI Key: ZJIVURYDDRWQBO-CJTIAELDSA-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: 479.62 | Molecular Weight (Monoisotopic): 479.2672 | AlogP: 4.14 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.52 | CX Basic pKa: 0.27 | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: 2.14 |
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):