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ID: ALA4783323
Max Phase: Preclinical
Molecular Formula: C21H21F3N4O3S2
Molecular Weight: 498.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCC(O)(CNC2=NC(=O)/C(=C/c3csc(-c4ccc(OC(F)(F)F)cc4)n3)S2)CC1
Standard InChI: InChI=1S/C21H21F3N4O3S2/c1-28-8-6-20(30,7-9-28)12-25-19-27-17(29)16(33-19)10-14-11-32-18(26-14)13-2-4-15(5-3-13)31-21(22,23)24/h2-5,10-11,30H,6-9,12H2,1H3,(H,25,27,29)/b16-10-
Standard InChI Key: MHTMKEIVWWFYRW-YBEGLDIGSA-N
Associated Targets(Human)
PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
MV4-11 (7307 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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CCKAR Tclin Cholecystokinin A receptor (4460 Activities)
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DRD1 Tclin Dopamine D1 receptor (9720 Activities)
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)
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TACR2 Tchem Neurokinin 2 receptor (3341 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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SLC6A3 Tclin Dopamine transporter (10535 Activities)
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Associated Targets(non-human)
Adra2c Adrenergic receptor alpha-2 (3313 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: 498.55 | Molecular Weight (Monoisotopic): 498.1007 | AlogP: 3.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.05 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.12 | CX LogP: 3.35 | CX LogD: 2.56 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.61 | Np Likeness Score: -1.26 |
References
| 1. Quevedo CE,Bataille CJR,Byrne S,Durbin M,Elkins J,Guillermo A,Jones AM,Knapp S,Nadali A,Walker RG,Wilkinson IVL,Wynne GM,Davies SG,Russell AJ. (2020) Aminothiazolones as potent, selective and cell active inhibitors of the PIM kinase family., 28 (22): [PMID:33128909] [10.1016/j.bmc.2020.115724] |
Source
Source(1):