ID: ALA4867627
Max Phase: Preclinical
Molecular Formula: C28H35NO4
Molecular Weight: 449.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)C(=O)NCCc2ccccc2)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C28H35NO4/c1-19-9-12-23-27(2,22(19)11-10-21-15-18-33-25(21)31)16-13-24(30)28(23,3)26(32)29-17-14-20-7-5-4-6-8-20/h4-8,10-11,15,22-24,30H,1,9,12-14,16-18H2,2-3H3,(H,29,32)/b11-10+/t22-,23+,24-,27+,28+/m1/s1
Standard InChI Key: GXCPKBSSNINAAF-AMJZSCEDSA-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: 449.59 | Molecular Weight (Monoisotopic): 449.2566 | AlogP: 4.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.53 | CX Basic pKa: 0.27 | CX LogP: 4.28 | CX LogD: 4.28 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.51 | Np Likeness Score: 2.27 |
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):