N-(4-((1H-imidazol-1-yl)methyl)phenyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

ID: ALA3622695

Chembl Id: CHEMBL3622695

Cas Number: 1214429-43-2

PubChem CID: 46966768

Max Phase: Preclinical

Molecular Formula: C18H15N5O4S

Molecular Weight: 397.42

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=c1[nH]c(=O)c2cc(S(=O)(=O)Nc3ccc(Cn4ccnc4)cc3)ccc2[nH]1

Standard InChI:  InChI=1S/C18H15N5O4S/c24-17-15-9-14(5-6-16(15)20-18(25)21-17)28(26,27)22-13-3-1-12(2-4-13)10-23-8-7-19-11-23/h1-9,11,22H,10H2,(H2,20,21,24,25)

Standard InChI Key:  YUMCTBMIGMUWDS-UHFFFAOYSA-N

Associated Targets(Human)

SIRT6 Tchem NAD-dependent protein deacetylase sirtuin-6 (671 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SIRT1 Tchem NAD-dependent deacetylase sirtuin 1 (3505 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SIRT2 Tchem NAD-dependent deacetylase sirtuin 2 (3979 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PBMC (10003 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Sirt6 Protein Sirt6 (8 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: 397.42Molecular Weight (Monoisotopic): 397.0845AlogP: 1.26#Rotatable Bonds: 5
Polar Surface Area: 129.71Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 7.84CX Basic pKa: 6.45CX LogP: 1.58CX LogD: 1.56
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.47Np Likeness Score: -1.89

References

1. Sociali G, Galeno L, Parenti MD, Grozio A, Bauer I, Passalacqua M, Boero S, Donadini A, Millo E, Bellotti M, Sturla L, Damonte P, Puddu A, Ferroni C, Varchi G, Franceschi C, Ballestrero A, Poggi A, Bruzzone S, Nencioni A, Del Rio A..  (2015)  Quinazolinedione SIRT6 inhibitors sensitize cancer cells to chemotherapeutics.,  102  [PMID:26310895] [10.1016/j.ejmech.2015.08.024]

Source