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ID: ALA1347637
Max Phase: Preclinical
Molecular Formula: C21H22N2O3
Molecular Weight: 350.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2CCc3c(C)nc4c(OC)cc(OC)cc4c32)cc1
Standard InChI: InChI=1S/C21H22N2O3/c1-13-17-9-10-23(14-5-7-15(24-2)8-6-14)21(17)18-11-16(25-3)12-19(26-4)20(18)22-13/h5-8,11-12H,9-10H2,1-4H3
Standard InChI Key: ZGSMAKABUUKIGZ-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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SMN1 Tchem Survival motor neuron protein (34246 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 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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RAD52 Tchem DNA repair protein RAD52 homolog (856 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 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: 350.42 | Molecular Weight (Monoisotopic): 350.1630 | AlogP: 4.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.82 | 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: 6.46 | CX LogP: 3.49 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.58 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):