2-(3-(5-isopropylpyridine-2-sulfonamido)-2-(2-methoxyphenoxy)-5-(4-methylpiperazine-1-carbonyl)phenoxy)ethyl pyridin-2-ylcarbamate

ID: ALA4579445

Chembl Id: CHEMBL4579445

PubChem CID: 9939960

Max Phase: Preclinical

Molecular Formula: C35H40N6O8S

Molecular Weight: 704.81

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)cc(C(=O)N2CCN(C)CC2)cc1OCCOC(=O)Nc1ccccn1

Standard InChI:  InChI=1S/C35H40N6O8S/c1-24(2)25-12-13-32(37-23-25)50(44,45)39-27-21-26(34(42)41-17-15-40(3)16-18-41)22-30(33(27)49-29-10-6-5-9-28(29)46-4)47-19-20-48-35(43)38-31-11-7-8-14-36-31/h5-14,21-24,39H,15-20H2,1-4H3,(H,36,38,43)

Standard InChI Key:  GKCAKABSOVLWHG-UHFFFAOYSA-N

Associated Targets(Human)

EDNRB Tclin Endothelin receptor ET-B (1928 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EDNRA Tclin Endothelin receptor ET-A (5008 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: 704.81Molecular Weight (Monoisotopic): 704.2628AlogP: 5.22#Rotatable Bonds: 13
Polar Surface Area: 161.52Molecular Species: ACIDHBA: 11HBD: 2
#RO5 Violations: 3HBA (Lipinski): 14HBD (Lipinski): 2#RO5 Violations (Lipinski): 3
CX Acidic pKa: 5.55CX Basic pKa: 6.81CX LogP: 3.32CX LogD: 3.49
Aromatic Rings: 4Heavy Atoms: 50QED Weighted: 0.18Np Likeness Score: -1.24

References

1. Boss C, Bolli MH, Gatfield J..  (2016)  From bosentan (Tracleer®) to macitentan (Opsumit®): The medicinal chemistry perspective.,  26  (15): [PMID:27321813] [10.1016/j.bmcl.2016.06.014]

Source