Sapio Informatics Platform
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Compound Registration Report
DTAG Library — Batch DTSM96

5 compounds successfully registered via SD file import using the full Sapio chemical registration process. Structures were generated by RDKit. Molecular properties, InChIKeys, and assay activity data were automatically computed and assigned during registration.

5
Compounds Registered
5
Registry IDs Assigned
3
Assays Imported
0
Duplicates Found

Registration Summary

All 5 compounds
Compound IDRegistry IDFormula MW (Da)Exact MassCAS cLogPPSA (Ų)HBD / HBAInChIKey
DTSM96-00001 SPO-32463 C12H9F6N3O 325.21 325.065 — 2.89 45.98 1 / 4 XSOTUCQCYHXNPL-UHFFFAOYSA-N
DTSM96-00002 SPO-35650 C8H11N3O6 245.19 245.065 — -0.87 127.84 2 / 8 SUBNDRRKDDTOBI-UHFFFAOYSA-N
DTSM96-00003 SPO-32461 C6H9N3O2 155.16 155.069 36315-01-2 0.08 70.26 1 / 5 LVFRCHIUUKWBLR-UHFFFAOYSA-N
DTSM96-00004 SPO-35651 C10H9N5O2 231.22 231.076 40816-36-2 1.71 106.97 2 / 6 PGVSSDIHLVHLSQ-UHFFFAOYSA-N
DTSM96-00005 SPO-32460 C6H9N3O2 155.16 155.069 15846-15-8 0.08 70.26 1 / 5 SYIABKXOJVXKDU-UHFFFAOYSA-N

Compound Detail Cards

RDKit Structures
DTSM96-00001 SPO-32463
Structure of DTSM96-00001
6-(4-methoxyphenyl)-2,4-bis(trifluoromethyl)-1,2-dihydro-1,3,5-triazine
FormulaC12H9F6N3O
MW325.21 Da
Exact Mass325.065
CAS—
cLogP2.89
PSA (Ų)45.98
HBD / HBA1 / 4
Kinase Inhibition — % Activity Remaining
CDK2
116.2%
EGFR
101.5%
PKCα
88.2%
SMILES: COc1ccc(C2=NC(C(F)(F)F)=NC(C(F)(F)F)N2)cc1
XSOTUCQCYHXNPL-UHFFFAOYSA-N
DTSM96-00002 SPO-35650
Structure of DTSM96-00002
IUPAC name not available
FormulaC8H11N3O6
MW245.19 Da
Exact Mass245.065
CAS—
cLogP-0.87
PSA (Ų)127.84
HBD / HBA2 / 8
Kinase Inhibition — % Activity Remaining
CDK2
101.2%
EGFR
93.8%
PKCα
90.4%
SMILES: OCCOc1[n]c[n]c(c1[N+]([O-])=O)OCCO
SUBNDRRKDDTOBI-UHFFFAOYSA-N
DTSM96-00003 SPO-32461
Structure of DTSM96-00003
4,6-dimethoxypyrimidin-2-amine
FormulaC6H9N3O2
MW155.16 Da
Exact Mass155.069
CAS36315-01-2
cLogP0.08
PSA (Ų)70.26
HBD / HBA1 / 5
Kinase Inhibition — % Activity Remaining
CDK2
95.5%
EGFR
96.1%
PKCα
104.5%
SMILES: COc1cc([n]c([n]1)N)OC
LVFRCHIUUKWBLR-UHFFFAOYSA-N
DTSM96-00004 SPO-35651
Structure of DTSM96-00004
5-nitro-N-phenylpyrimidine-2,4-diamine
FormulaC10H9N5O2
MW231.22 Da
Exact Mass231.076
CAS40816-36-2
cLogP1.71
PSA (Ų)106.97
HBD / HBA2 / 6
Kinase Inhibition — % Activity Remaining
CDK2
82.8%
EGFR
93.3%
PKCα
88.4%
SMILES: Nc1[n]c[n]c(c1[N+]([O-])=O)Nc1ccccc1
PGVSSDIHLVHLSQ-UHFFFAOYSA-N
DTSM96-00005 SPO-32460
Structure of DTSM96-00005
4,6-dimethoxypyrimidin-5-amine
FormulaC6H9N3O2
MW155.16 Da
Exact Mass155.069
CAS15846-15-8
cLogP0.08
PSA (Ų)70.26
HBD / HBA1 / 5
Kinase Inhibition — % Activity Remaining
CDK2
118.0%
EGFR
98.4%
PKCα
100.8%
SMILES: COc1[n]c[n]c(c1N)OC
SYIABKXOJVXKDU-UHFFFAOYSA-N