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ID: ALA1373317
Max Phase: Preclinical
Molecular Formula: C24H37N7S
Molecular Weight: 455.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(N2CCN(C)CC2)nc2ccc(NC(S)=NCCCN3CCN(C)CC3)cc12
Standard InChI: InChI=1S/C24H37N7S/c1-19-17-23(31-15-11-29(3)12-16-31)27-22-6-5-20(18-21(19)22)26-24(32)25-7-4-8-30-13-9-28(2)10-14-30/h5-6,17-18H,4,7-16H2,1-3H3,(H2,25,26,32)
Standard InChI Key: AXFZHCWYAXFSPB-UHFFFAOYSA-N
Associated Targets(Human)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 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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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 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: 455.68 | Molecular Weight (Monoisotopic): 455.2831 | AlogP: 2.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.24 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.16 | CX Basic pKa: 8.34 | CX LogP: 2.98 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: -1.61 |
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):