ID: ALA606456
Chembl Id: CHEMBL606456
PubChem CID: 16193036
Max Phase: Preclinical
Molecular Formula: C25H40N6S
Molecular Weight: 456.70
Molecule Type: Small molecule
Associated Items:
Synonyms: SJ000114950 | MLS000730523|CHEMBL606456|SCHEMBL20138587|HMS2770I16|AKOS001799238|SMR000308799|SJ000114950|VU0483585-1|N-[3-(dipropylamino)propyl]-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]thiourea
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
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| 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: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| 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 |
| 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, |
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