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ID: ALA1729720
Max Phase: Preclinical
Molecular Formula: C20H24BrN5O4S2
Molecular Weight: 542.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSCCC(NC(=O)c1ccccc1Br)C(=O)NNC(=O)c1csc(N2CCOCC2)n1
Standard InChI: InChI=1S/C20H24BrN5O4S2/c1-31-11-6-15(22-17(27)13-4-2-3-5-14(13)21)18(28)24-25-19(29)16-12-32-20(23-16)26-7-9-30-10-8-26/h2-5,12,15H,6-11H2,1H3,(H,22,27)(H,24,28)(H,25,29)
Standard InChI Key: QDVOCIRFQIODMI-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin-conjugating enzyme E2 N 1570 Activities
Chromobox protein homolog 1 92434 Activities
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Geminin 128009 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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
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Properties
| Molecular Weight: 542.48 | Molecular Weight (Monoisotopic): 541.0453 | AlogP: 2.05 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.66 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.62 | CX Basic pKa: | CX LogP: 2.59 | CX LogD: 1.97 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -2.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):