N-((4-(((4-aminoquinazolin-2-yl)amino)methyl)cyclohexyl)methyl)naphthalene-1-sulfonamide

ID: ALA195380

Chembl Id: CHEMBL195380

Max Phase: Preclinical

Molecular Formula: C26H29N5O2S

Molecular Weight: 475.62

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms from Alternative Forms(2): TCMDC-124251 | GNF-Pf-1864

Canonical SMILES:  Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12

Standard InChI:  InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)

Standard InChI Key:  UULIGRNKXHCLQN-UHFFFAOYSA-N

Associated Targets(Human)

AQP1 Tbio Aquaporin-1 (12 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: 475.62Molecular Weight (Monoisotopic): 475.2042AlogP: 4.56#Rotatable Bonds: 7
Polar Surface Area: 110.00Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 9.92CX Basic pKa: 6.83CX LogP: 4.70CX LogD: 4.59
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.36Np Likeness Score: -1.11

References

1. Titko T, Perekhoda L, Drapak I, Tsapko Y..  (2020)  Modern trends in diuretics development.,  208  [PMID:33007663] [10.1016/j.ejmech.2020.112855]

Source