6-oxo-2-(3-phenylpropylthio)-1,6-dihydropyrimidine-5-carboxylic acid

ID: ALA5070745

Chembl Id: CHEMBL5070745

PubChem CID: 164185799

Max Phase: Preclinical

Molecular Formula: C14H14N2O3S

Molecular Weight: 290.34

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)c1cnc(SCCCc2ccccc2)[nH]c1=O

Standard InChI:  InChI=1S/C14H14N2O3S/c17-12-11(13(18)19)9-15-14(16-12)20-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,18,19)(H,15,16,17)

Standard InChI Key:  KVLLCVZEILXFDP-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5070745

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Associated Targets(Human)

HIF1AN Tbio Hypoxia-inducible factor 1-alpha inhibitor (79 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OCI-AML-3 (139 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM2A Tchem Lysine-specific demethylase 2A (198 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM3B Tbio Lysine-specific demethylase 3B (30 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4D Tchem Lysine-specific demethylase 4D (224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM5B Tchem Lysine-specific demethylase 5B (814 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM6B Tchem Lysine-specific demethylase 6B (280 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OCI-AML2 (350 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MV4-11 (7307 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Kasumi 1 (420 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U-937 (7138 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NB-4 (999 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HL-60 (67320 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KARPAS-299 (888 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U-87 MG (3946 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MKN-45 (2102 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HT-29 (80576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK-293T (167025 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 290.34Molecular Weight (Monoisotopic): 290.0725AlogP: 2.19#Rotatable Bonds: 6
Polar Surface Area: 83.05Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.48CX Basic pKa: CX LogP: 2.81CX LogD: -0.73
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.48Np Likeness Score: -1.27

References

1. Nowak RP, Tumber A, Hendrix E, Ansari MSZ, Sabatino M, Antonini L, Andrijes R, Salah E, Mautone N, Pellegrini FR, Simelis K, Kawamura A, Johansson C, Passeri D, Pellicciari R, Ciogli A, Del Bufalo D, Ragno R, Coleman ML, Trisciuoglio D, Mai A, Oppermann U, Schofield CJ, Rotili D..  (2021)  First-in-Class Inhibitors of the Ribosomal Oxygenase MINA53.,  64  (23.0): [PMID:34843649] [10.1021/acs.jmedchem.1c00605]

Source