ID: ALA4860407
Max Phase: Preclinical
Molecular Formula: C27H32BrNO4
Molecular Weight: 514.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)C(=O)NCc2ccc(Br)cc2)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C27H32BrNO4/c1-17-4-11-22-26(2,21(17)10-7-19-13-15-33-24(19)31)14-12-23(30)27(22,3)25(32)29-16-18-5-8-20(28)9-6-18/h5-10,13,21-23,30H,1,4,11-12,14-16H2,2-3H3,(H,29,32)/b10-7+/t21-,22+,23-,26+,27+/m1/s1
Standard InChI Key: IIBPEAGVODTCEM-GTSVIRJVSA-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: 514.46 | Molecular Weight (Monoisotopic): 513.1515 | AlogP: 4.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.52 | CX Basic pKa: | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: 2.08 |
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):