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ID: ALA1534716
Max Phase: Preclinical
Molecular Formula: C19H15N3O2
Molecular Weight: 317.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1ccco1
Standard InChI: InChI=1S/C19H15N3O2/c23-18(17-11-6-12-24-17)21-19-20-15-9-4-5-10-16(15)22(19)13-14-7-2-1-3-8-14/h1-12H,13H2,(H,20,21,23)
Standard InChI Key: OSPHJMBEJMGAQA-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
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Lysine-specific demethylase 4D-like 40243 Activities
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Huntingtin 19182 Activities
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Thyroid stimulating hormone receptor 29986 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Nucleotide-binding oligomerization domain-containing protein 2 1613 Activities
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Nucleotide-binding oligomerization domain-containing protein 1 1322 Activities
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TNF-alpha 1897 Activities
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HEK293 82097 Activities
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GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Streptococcus 3973 Activities
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Streptococcus sp. 'group A' 3417 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Nonstructural protein 1 33327 Activities
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Streptokinase A 5805 Activities
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Plasmodium falciparum 966862 Activities
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H9c2 3506 Activities
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Short transient receptor potential channel 5 64 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 |
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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: 317.35 | Molecular Weight (Monoisotopic): 317.1164 | AlogP: 3.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.35 | CX Basic pKa: 2.03 | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -1.70 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Sharma SH, Pablo JL, Montesinos MS, Greka A, Hopkins CR.. (2019) Design, synthesis and characterization of novel N-heterocyclic-1-benzyl-1H-benzo[d]imidazole-2-amines as selective TRPC5 inhibitors leading to the identification of the selective compound, AC1903., 29 (2): [PMID:30538066] [10.1016/j.bmcl.2018.12.007] |
Source
Source(2):