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ID: ALA1874279
Max Phase: Preclinical
Molecular Formula: C17H25N3O
Molecular Weight: 287.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NCCCNC(C)C)c2nccc(C)c2c1
Standard InChI: InChI=1S/C17H25N3O/c1-12(2)18-7-5-8-19-16-11-14(21-4)10-15-13(3)6-9-20-17(15)16/h6,9-12,18-19H,5,7-8H2,1-4H3
Standard InChI Key: FRJNBBPUGUZFEQ-UHFFFAOYSA-N
Associated Targets(Human)
KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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SENP8 Tchem Sentrin-specific protease 8 (1687 Activities)
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GMNN Tbio Geminin (128009 Activities)
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RAD54L Tbio DNA repair and recombination protein RAD54-like (409 Activities)
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ERG Tbio Transcriptional regulator ERG (5589 Activities)
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CASP3 Tchem Caspase-3 (3632 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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NSD2 Tchem Histone-lysine N-methyltransferase NSD2 (803 Activities)
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TDP2 Tchem Tyrosyl-DNA phosphodiesterase 2 (864 Activities)
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CASP6 Tchem Caspase-6 (1213 Activities)
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Associated Targets(non-human)
gst-3 Glutathione-S-transferase (103 Activities)
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tat Human immunodeficiency virus type 1 Tat protein (1183 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: 287.41 | Molecular Weight (Monoisotopic): 287.1998 | AlogP: 3.35 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.18 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.38 | CX LogP: 2.43 | CX LogD: -0.37 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -0.67 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):