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ID: ALA1518665
Max Phase: Preclinical
Molecular Formula: C18H15N5
Molecular Weight: 301.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(c1)CCCN2c1nc2ccccc2n2cnnc12
Standard InChI: InChI=1S/C18H15N5/c1-3-9-15-13(6-1)7-5-11-22(15)17-18-21-19-12-23(18)16-10-4-2-8-14(16)20-17/h1-4,6,8-10,12H,5,7,11H2
Standard InChI Key: ZBKRLQLGOYDKLA-UHFFFAOYSA-N
Associated Targets(Human)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
microRNA 21 (64692 Activities)
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STAT3 Tchem Signal transducer and activator of transcription 3 (3313 Activities)
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STAT1 Tchem Signal transducer and activator of transcription 1-alpha/beta (808 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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MSRA Mitochondrial peptide methionine sulfoxide reductase (338 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: 301.35 | Molecular Weight (Monoisotopic): 301.1327 | AlogP: 3.36 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.36 | CX LogP: 2.73 | CX LogD: 2.73 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.54 | Np Likeness Score: -1.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):