| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3577084
Max Phase: Preclinical
Molecular Formula: C21H24O5
Molecular Weight: 356.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)OC(C)=O)C3
Standard InChI: InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m0/s1
Standard InChI Key: AWMHMGFGCLBSAY-SFHVURJKSA-N
Associated Targets(Human)
P3HR-1 52 Activities
Transient receptor potential cation channel subfamily M member 5 264 Activities
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Associated Targets(non-human)
Human gammaherpesvirus 4 1538 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 356.42 | Molecular Weight (Monoisotopic): 356.1624 | AlogP: 3.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: 2.12 |
References
| 1. Wu T, Wang Q, Jiang C, Morris-Natschke SL, Cui H, Wang Y, Yan Y, Xu J, Lee KH, Gu Q.. (2015) Neo-clerodane diterpenoids from Scutellaria barbata with activity against Epstein-Barr virus lytic replication., 78 (3): [PMID:25647077] [10.1021/np500988m] |
| 2. Lin Y, Wang Q, Gu Q, Zhang H, Jiang C, Hu J, Wang Y, Yan Y, Xu J.. (2017) Semisynthesis of (-)-Rutamarin Derivatives and Their Inhibitory Activity on Epstein-Barr Virus Lytic Replication., 80 (1): [PMID:28093914] [10.1021/acs.jnatprod.6b00415] |
| 3. Sabat M, Raveglia LF, Aldegheri L, Barilli A, Bianchi F, Brault L, Brodbeck D, Feriani A, Lingard I, Miura J, Myers R, Piccoli L, Tassini S, Tyhonas J, Ton-Nu T, Wang H, Virginio C.. (2022) The discovery of (1R, 3R)-1-(3-chloro-5-fluorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile, a potent and selective agonist of human transient receptor potential cation channel subfamily m member 5 (TRPM5) and evaluation of as a potential gastrointestinal prokinetic agent., 76 [PMID:36402081] [10.1016/j.bmc.2022.117084] |
Source
Source(1):