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2-[(Oxiran-2-yl)methylthio]-6-phenyl-4-chloropyrimidine-5-carbonitrile
ID: ALA2415028
PubChem CID: 45028926
Max Phase: Preclinical
Molecular Formula: C14H10ClN3OS
Molecular Weight: 303.77
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: N#Cc1c(Cl)nc(SCC2CO2)nc1-c1ccccc1
Standard InChI: InChI=1S/C14H10ClN3OS/c15-13-11(6-16)12(9-4-2-1-3-5-9)17-14(18-13)20-8-10-7-19-10/h1-5,10H,7-8H2
Standard InChI Key: JYNZPAVLSQYAEY-UHFFFAOYSA-N
Molfile:
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
5.0905 -13.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0905 -13.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8050 -14.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5194 -13.8953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5194 -13.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8050 -12.6578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3760 -14.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6615 -14.7203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3760 -12.6578 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.8050 -15.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0905 -15.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0905 -16.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8050 -16.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5194 -16.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5194 -15.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2339 -12.6578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9484 -13.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6628 -12.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4878 -12.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0753 -11.9434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 1 2 0
2 7 1 0
7 8 3 0
1 9 1 0
3 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
5 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 18 1 0
M END
Associated Targets(Human)
Associated Targets(non-human)
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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Calculated Properties
Molecular Weight: 303.77 | Molecular Weight (Monoisotopic): 303.0233 | AlogP: 3.16 | #Rotatable Bonds: 4 |
Polar Surface Area: 62.10 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.65 | CX LogD: 3.65 |
Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.38 | Np Likeness Score: -1.40 |
References
1. Fargualy AM, Habib NS, Ismail KA, Hassan AM, Sarg MT.. (2013) Synthesis, biological evaluation and molecular docking studies of some pyrimidine derivatives., 66 [PMID:23811090] [10.1016/j.ejmech.2013.05.028] |