ID: ALA4867737
Max Phase: Preclinical
Molecular Formula: C27H35NO5
Molecular Weight: 453.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CNCc3ccc(O)c(O)c3)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C27H35NO5/c1-17-4-9-23-26(2,20(17)7-6-19-11-13-33-25(19)32)12-10-24(31)27(23,3)16-28-15-18-5-8-21(29)22(30)14-18/h5-8,11,14,20,23-24,28-31H,1,4,9-10,12-13,15-16H2,2-3H3/b7-6+/t20-,23+,24-,26+,27+/m1/s1
Standard InChI Key: BQSLVJWDNFCGFQ-HWQDCBKLSA-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: 453.58 | Molecular Weight (Monoisotopic): 453.2515 | AlogP: 3.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.02 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.47 | CX Basic pKa: 8.60 | CX LogP: 3.38 | CX LogD: 2.40 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: 2.50 |
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):