ID: ALA4866405
Max Phase: Preclinical
Molecular Formula: C28H37NO3
Molecular Weight: 435.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@@H]2[C@](C)(CNCc3ccc(C)cc3)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
Standard InChI: InChI=1S/C28H37NO3/c1-19-5-8-21(9-6-19)17-29-18-28(4)24-12-7-20(2)23(27(24,3)15-13-25(28)30)11-10-22-14-16-32-26(22)31/h5-6,8-11,14,23-25,29-30H,2,7,12-13,15-18H2,1,3-4H3/b11-10+/t23-,24+,25-,27+,28+/m1/s1
Standard InChI Key: BNTUDBBGARFQAQ-YOHUZFAOSA-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: 435.61 | Molecular Weight (Monoisotopic): 435.2773 | AlogP: 4.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.56 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.54 | CX Basic pKa: 9.36 | CX LogP: 4.94 | CX LogD: 3.00 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: 2.19 |
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):