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ID: ALA606456
Max Phase: Preclinical
Molecular Formula: C25H40N6S
Molecular Weight: 456.70
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): SJ000114950
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCN(CCC)CCCNC(=S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
Standard InChI: InChI=1S/C25H40N6S/c1-5-11-30(12-6-2)13-7-10-26-25(32)27-21-8-9-23-22(19-21)20(3)18-24(28-23)31-16-14-29(4)15-17-31/h8-9,18-19H,5-7,10-17H2,1-4H3,(H2,26,27,32)
Standard InChI Key: KCSOAGQWVXHKBQ-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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HepG2 (196354 Activities)
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RAD54L Tbio DNA repair and recombination protein RAD54-like (409 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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SMPD1 Tchem Sphingomyelin phosphodiesterase (13561 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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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: 4.09 | #Rotatable Bonds: 10 |
| Polar Surface Area: 46.67 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.50 | CX Basic pKa: 10.33 | CX LogP: 5.05 | CX LogD: 1.73 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -2.10 |
References
| 1. Guiguemde WA, Shelat AA, Bouck D, Duffy S, Crowther GJ, Davis PH, Smithson DC, Connelly M, Clark J, Zhu F, Jiménez-Díaz MB, Martinez MS, Wilson EB, Tripathi AK, Gut J, Sharlow ER, Bathurst I, El Mazouni F, Fowble JW, Forquer I, McGinley PL, Castro S, Angulo-Barturen I, Ferrer S, Rosenthal PJ, Derisi JL, Sullivan DJ, Lazo JS, Roos DS, Riscoe MK, Phillips MA, Rathod PK, Van Voorhis WC, Avery VM, Guy RK.. (2010) Chemical genetics of Plasmodium falciparum., 465 (7296): [PMID:20485428] [10.1038/nature09099] |
| 2. PubChem BioAssay data set, |
| 3. (2018) Inhibitors of RAD52 Recombination Protein and Methods Using Same, |
Source
Source(3):