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2-[(2-Chlorothiazol-5-yl)methyl]amino-4,6-dimethoxypyrimidine ID: ALA2269017
PubChem CID: 76330447
Max Phase: Preclinical
Molecular Formula: C10H11ClN4O2S
Molecular Weight: 286.74
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(OC)nc(NCc2cnc(Cl)s2)n1
Standard InChI: InChI=1S/C10H11ClN4O2S/c1-16-7-3-8(17-2)15-10(14-7)13-5-6-4-12-9(11)18-6/h3-4H,5H2,1-2H3,(H,13,14,15)
Standard InChI Key: SVXPSUJMGHUOHV-UHFFFAOYSA-N
Molfile:
RDKit 2D
18 19 0 0 0 0 0 0 0 0999 V2000
13.0792 -12.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0434 -15.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7466 -14.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7369 -14.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0240 -13.6829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3209 -14.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3306 -14.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6080 -13.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0510 -16.1343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3478 -16.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4401 -13.6685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4304 -12.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5997 -12.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8608 -12.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3247 -11.9151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8259 -11.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0554 -11.5415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14.0566 -10.4823 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
2 7 2 0
6 8 1 0
9 10 1 0
2 9 1 0
11 12 1 0
12 1 1 0
4 11 1 0
8 13 1 0
14 15 1 0
1 14 2 0
15 16 2 0
16 17 1 0
17 1 1 0
16 18 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 286.74Molecular Weight (Monoisotopic): 286.0291AlogP: 2.22#Rotatable Bonds: 5Polar Surface Area: 69.16Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.64CX Basic pKa: 5.44CX LogP: 2.50CX LogD: 2.50Aromatic Rings: 2Heavy Atoms: 18QED Weighted: 0.91Np Likeness Score: -1.60
References 1. Sun L, Wu J, Zhang L, Luo M, Sun D.. (2011) Synthesis and Antifungal Activities of Some Novel Pyrimidine Derivatives, 16 (7): [10.3390/molecules16075618 ]