rac-(4-(4-fluorophenylamino)pyrimidin-5-yl)(1-(methylsulfonyl)piperidin-4-yl)methanone

ID: ALA4067686

Chembl Id: CHEMBL4067686

PubChem CID: 137632879

Max Phase: Preclinical

Molecular Formula: C17H19FN4O3S

Molecular Weight: 378.43

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N1CCC(C(=O)c2cncnc2Nc2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C17H19FN4O3S/c1-26(24,25)22-8-6-12(7-9-22)16(23)15-10-19-11-20-17(15)21-14-4-2-13(18)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,19,20,21)

Standard InChI Key:  YKGKVGZCRHEOMU-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4067686

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Associated Targets(Human)

CYP11B2 Tchem Cytochrome P450 11B2 (2325 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP11B1 Tclin Cytochrome P450 11B1 (1750 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Cyp11b2 Cytochrome P450 11B2, mitochondrial (28 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 378.43Molecular Weight (Monoisotopic): 378.1162AlogP: 2.21#Rotatable Bonds: 5
Polar Surface Area: 92.26Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 3.46CX LogP: 2.29CX LogD: 2.29
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.80Np Likeness Score: -1.90

References

1. Meguro M, Miyauchi S, Kanao Y, Naito S, Suzuki K, Inoue S, Yamada K, Homma T, Chiba K, Nara F, Furuzono S..  (2017)  4-Anilino-pyrimidine, novel aldosterone synthase (CYP11B2) inhibitors bearing pyrimidine structures.,  27  (9): [PMID:28359792] [10.1016/j.bmcl.2017.03.034]

Source