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ID: ALA1390750
Max Phase: Preclinical
Molecular Formula: C16H15Br2N3OS
Molecular Weight: 376.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.O=C(CN1C2=NCCCN2c2ccccc21)c1ccc(Br)s1
Standard InChI: InChI=1S/C16H14BrN3OS.BrH/c17-15-7-6-14(22-15)13(21)10-20-12-5-2-1-4-11(12)19-9-3-8-18-16(19)20;/h1-2,4-7H,3,8-10H2;1H
Standard InChI Key: JGVPNAHHHQATJA-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 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: 376.28 | Molecular Weight (Monoisotopic): 375.0041 | AlogP: 3.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.78 | CX Basic pKa: 6.48 | CX LogP: 3.69 | CX LogD: 3.64 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -1.48 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):