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ID: ALA5308145
Max Phase: Preclinical
Molecular Formula: C17H16F2N4O3S
Molecular Weight: 394.40
Associated Items:
Representations
Canonical SMILES: CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(OC)c3F)s2)c1=O
Standard InChI: InChI=1S/C17H16F2N4O3S/c1-4-23-16(24)9(2)7-22(17(23)25)8-12-20-21-15(27-12)10-5-6-11(18)14(26-3)13(10)19/h5-7H,4,8H2,1-3H3
Standard InChI Key: TVCKWZATGBVYEN-UHFFFAOYSA-N
Associated Targets(Human)
HSD17B13 Tbio 17-beta-hydroxysteroid dehydrogenase 13 (5 Activities)
HSD17B11 Tbio Estradiol 17-beta-dehydrogenase 11 (2 Activities)
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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)
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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)
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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
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OPRK1 Tclin Kappa opioid receptor (16155 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)
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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
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ACE Tclin Angiotensin-converting enzyme (1423 Activities)
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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)
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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
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AR Tclin Androgen Receptor (11781 Activities)
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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
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CNR2 Tchem Cannabinoid CB2 receptor (16942 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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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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SLC6A3 Tclin Dopamine transporter (10535 Activities)
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OPRD1 Tclin Delta opioid receptor (15096 Activities)
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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)
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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
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HRH2 Tclin Histamine H2 receptor (5428 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)
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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
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PDE4D Tclin Phosphodiesterase 4D (3546 Activities)
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SLC6A4 Tclin Serotonin transporter (12625 Activities)
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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)
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Associated Targets(non-human)
Hsd17b13 17-beta-hydroxysteroid dehydrogenase 13 (2 Activities)
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Gabrp GABA-A receptor; anion channel (5731 Activities)
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Cacna1c Voltage-gated L-type calcium channel alpha-1C subunit (1321 Activities)
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Kcnq1 Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) (7 Activities)
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Maoa Monoamine oxidase A (2058 Activities)
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Scn11a Voltage-gated sodium channel (36 Activities)
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Grin1 Glutamate NMDA receptor (6467 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 394.40 | Molecular Weight (Monoisotopic): 394.0911 | AlogP: 2.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.01 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -1.40 |
References
| 1. SGC Frankfurt. (2023) Data for DCP probe BI-3231, [10.6019/CHEMBL5303761] |
Source
Source(1):