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ID: ALA2135188
Max Phase: Preclinical
Molecular Formula: C20H22BrN3O2S
Molecular Weight: 448.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSC[C@H]1CN(Cc2cccnc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1
Standard InChI: InChI=1S/C20H22BrN3O2S/c1-27-13-15-12-24(11-14-3-2-8-22-10-14)20(26)18(15)9-19(25)23-17-6-4-16(21)5-7-17/h2-8,10,15,18H,9,11-13H2,1H3,(H,23,25)/t15-,18-/m1/s1
Standard InChI Key: HOZYKFMCOJPEPZ-CRAIPNDOSA-N
Associated Targets(Human)
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Methionyl-tRNA synthetase, putative 498 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: 448.39 | Molecular Weight (Monoisotopic): 447.0616 | AlogP: 3.81 | #Rotatable Bonds: 7 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.81 | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -1.20 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):