3-(4-(thiophen-2-ylmethylamino)quinazolin-2-ylamino)benzenesulfonamide

ID: ALA4570769

Chembl Id: CHEMBL4570769

PubChem CID: 155561523

Max Phase: Preclinical

Molecular Formula: C19H17N5O2S2

Molecular Weight: 411.51

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1cccc(Nc2nc(NCc3cccs3)c3ccccc3n2)c1

Standard InChI:  InChI=1S/C19H17N5O2S2/c20-28(25,26)15-7-3-5-13(11-15)22-19-23-17-9-2-1-8-16(17)18(24-19)21-12-14-6-4-10-27-14/h1-11H,12H2,(H2,20,25,26)(H2,21,22,23,24)

Standard InChI Key:  KHILEEBLHMRPEP-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4570769

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Associated Targets(Human)

A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Pde5a Phosphodiesterase 5A (129 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Artery (32 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: 411.51Molecular Weight (Monoisotopic): 411.0824AlogP: 3.69#Rotatable Bonds: 6
Polar Surface Area: 110.00Molecular Species: NEUTRALHBA: 7HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 10.24CX Basic pKa: 4.64CX LogP: 3.85CX LogD: 3.85
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.45Np Likeness Score: -2.37

References

1. Pobsuk N, Paracha TU, Chaichamnong N, Salaloy N, Suphakun P, Hannongbua S, Choowongkomon K, Pekthong D, Chootip K, Ingkaninan K, Gleeson MP..  (2019)  Design, synthesis and evaluation of N2,N4-diaminoquinazoline based inhibitors of phosphodiesterase type 5.,  29  (2): [PMID:30509781] [10.1016/j.bmcl.2018.11.043]

Source