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ID: ALA4797515
Max Phase: Preclinical
Molecular Formula: C12H12N2OS2
Molecular Weight: 264.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNc1nc(C)c(C(=O)/C=C/c2ccsc2)s1
Standard InChI: InChI=1S/C12H12N2OS2/c1-8-11(17-12(13-2)14-8)10(15)4-3-9-5-6-16-7-9/h3-7H,1-2H3,(H,13,14)/b4-3+
Standard InChI Key: PFXMWFGUBAGIJP-ONEGZZNKSA-N
Associated Targets(Human)
TF-1 135 Activities
HEL 92.1.7 74 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Associated Targets(non-human)
Vero 26788 Activities
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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 |
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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: 264.38 | Molecular Weight (Monoisotopic): 264.0391 | AlogP: 3.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.28 | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.68 | Np Likeness Score: -2.10 |
References
| 1. Sanachai, Kamonpan, Aiebchun, Thitinan, Mahalapbutr, Panupong, Seetaha, Supaphorn, Tabtimmai, Lueacha, Maitarad, Phornphimon, Xenikakis, Iakovos, Geronikaki, Athina, Choowongkomon, Kiattawee, Rungrotmongkol, Thanyada. (2021) Discovery of novel JAK2 and EGFR inhibitors from a series of thiazole-based chalcone derivatives, 12 (3.0): [PMID:34046625] [10.1039/d0md00436g] |
Source
Source(1):