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ID: ALA1325721
Max Phase: Preclinical
Molecular Formula: C25H40N6S
Molecular Weight: 456.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCN(CC)CCCN=C(S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
Standard InChI: InChI=1S/C25H40N6S/c1-5-7-12-30(6-2)13-8-11-26-25(32)27-21-9-10-23-22(19-21)20(3)18-24(28-23)31-16-14-29(4)15-17-31/h9-10,18-19H,5-8,11-17H2,1-4H3,(H2,26,27,32)
Standard InChI Key: MBKLKGGOYNYQAP-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
HTT Tchem Huntingtin (19182 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HEK293 (82097 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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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 Activities)
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ATXN2 Tbio Ataxin-2 (54410 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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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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RAD51 Tchem DNA repair protein RAD51 homolog 1 (504 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: 456.70 | Molecular Weight (Monoisotopic): 456.3035 | AlogP: 4.50 | #Rotatable Bonds: 10 |
| Polar Surface Area: 47.00 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.10 | CX Basic pKa: 9.76 | CX LogP: 4.89 | CX LogD: 4.23 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.24 | Np Likeness Score: -1.70 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. (2018) Inhibitors of RAD52 Recombination Protein and Methods Using Same, |
Source
Source(2):