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ID: ALA3186763
Max Phase: Preclinical
Molecular Formula: C19H21N5O3
Molecular Weight: 367.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(C)/C(=N/c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2)C1
Standard InChI: InChI=1S/C19H21N5O3/c1-22-10-11-23(2)18(13-22)21-17-9-8-15(24(26)27)12-16(17)19(25)20-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,20,25)/b21-18+
Standard InChI Key: DCAMTBFFNOHDAW-DYTRJAOYSA-N
Associated Targets(Human)
Plasma (7708 Activities)
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)
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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)
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ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)
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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 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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BDKRB1 Tchem Bradykinin B1 receptor (1859 Activities)
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BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)
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CNR1 Tclin Cannabinoid CB1 receptor (20913 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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DRD3 Tclin Dopamine D3 receptor (14368 Activities)
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DRD4 Tchem Dopamine D4 receptor (7907 Activities)
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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)
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EDNRB Tclin Endothelin receptor ET-B (1928 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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ESR1 Tclin Estrogen receptor alpha (17718 Activities)
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GABRA1 Tclin GABA-A receptor; anion channel (986 Activities)
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GABBR1 Tclin GABA-B receptor 1 (184 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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CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (2118 Activities)
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GPR50 Tbio Melatonin-related receptor (2 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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NPY1R Tchem Neuropeptide Y receptor type 1 (5019 Activities)
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NPY2R Tchem Neuropeptide Y receptor type 2 (3731 Activities)
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CHRNA1 Tclin Acetylcholine receptor protein alpha chain (98 Activities)
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OPRD1 Tclin Delta opioid receptor (15096 Activities)
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OPRK1 Tclin Kappa opioid receptor (16155 Activities)
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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PTAFR Tchem Platelet activating factor receptor (2575 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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PTGER4 Tclin Prostanoid EP4 receptor (2181 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 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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SIGMAR1 Tclin Sigma opioid receptor (6358 Activities)
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TACR1 Tclin Neurokinin 1 receptor (6273 Activities)
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SLC6A3 Tclin Dopamine transporter (10535 Activities)
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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SLC6A4 Tclin Serotonin transporter (12625 Activities)
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PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
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PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
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PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
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Associated Targets(non-human)
Venezuelan equine encephalitis virus (381 Activities)
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Plasma (6361 Activities)
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Liver (8163 Activities)
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Brain (4203 Activities)
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Mus musculus (284745 Activities)
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Adra1a Alpha-1a adrenergic receptor (3346 Activities)
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Adra1b Alpha-1b adrenergic receptor (2470 Activities)
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Ar Androgen Receptor (5522 Activities)
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Cacna1c Voltage-gated L-type calcium channel (1164 Activities)
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Grin1 Glutamate NMDA receptor (6467 Activities)
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Chrna3 Neuronal acetylcholine receptor (756 Activities)
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Pik3c3 Phosphatidylinositol 3-kinase catalytic subunit type 3 (4 Activities)
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 367.41 | Molecular Weight (Monoisotopic): 367.1644 | AlogP: 2.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.91 | CX Basic pKa: 5.61 | CX LogP: 2.38 | CX LogD: 2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -1.58 |
References
| 1. PubChem BioAssay data set, |
| 2. Schroeder CE, Yao T, Sotsky J, Smith RA, Roy S, Chu YK, Guo H, Tower NA, Noah JW, McKellip S, Sosa M, Rasmussen L, Smith LH, White EL, Aubé J, Jonsson CB, Chung D, Golden JE.. (2014) Development of (E)-2-((1,4-dimethylpiperazin-2-ylidene)amino)-5-nitro-N-phenylbenzamide, ML336: Novel 2-amidinophenylbenzamides as potent inhibitors of venezuelan equine encephalitis virus., 57 (20): [PMID:25244572] [10.1021/jm501203v] |
| 3. Plescia F, Maggio B, Daidone G, Raffa D.. (2021) 4-(3H)-quinazolinones N-3 substituted with a five membered heterocycle: A promising scaffold towards bioactive molecules., 213 [PMID:33309162] [10.1016/j.ejmech.2020.113070] |
Source
Source(2):