| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1631706
Max Phase: Preclinical
Molecular Formula: C21H18O6
Molecular Weight: 366.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1OC(=O)/C=C/c1ccco1
Standard InChI: InChI=1S/C21H18O6/c1-21(2)18(26-20(23)8-6-15-4-3-9-24-15)11-14-10-13-5-7-19(22)25-16(13)12-17(14)27-21/h3-10,12,18H,11H2,1-2H3/b8-6+/t18-/m0/s1
Standard InChI Key: AUIHPJIGBDPOCO-IWHGQQBYSA-N
Associated Targets(Human)
Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 109 Activities
NSCLC 640 Activities
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Associated Targets(non-human)
B16-F10 4610 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | 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: 366.37 | Molecular Weight (Monoisotopic): 366.1103 | AlogP: 3.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.88 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: 1.44 |
References
| 1. Lee K, Lee JH, Boovanahalli SK, Choi Y, Choo SJ, Yoo ID, Kim DH, Yun MY, Lee GW, Song GY.. (2010) Synthesis of (S)-(+)-decursin and its analogues as potent inhibitors of melanin formation in B16 murine melanoma cells., 45 (12): [PMID:20884093] [10.1016/j.ejmech.2010.09.006] |
| 2. Lee S, Kim DG, Kim K, Kim T, Lim S, Kong H, Kim S, Suh YG.. (2020) 2-Aminophenylpyrimidines as Novel Inhibitors of Aminoacyl-tRNA Synthetase Interacting Multifunctional Protein 2 (AIMP2)-DX2 for Lung Cancer Treatment., 63 (8): [PMID:32208684] [10.1021/acs.jmedchem.9b01765] |
Source
Source(1):