Pranlukast

ID: ALA1085767

Chembl Id: CHEMBL1085767

Cas Number: 913692-28-1

PubChem CID: 115100

Max Phase: Preclinical

Molecular Formula: C27H23N5O4

Molecular Weight: 481.51

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2c(=O)cc(-c3nnn[nH]3)oc2c1)c1ccc(OCCCCc2ccccc2)cc1

Standard InChI:  InChI=1S/C27H23N5O4/c33-23-17-25(26-29-31-32-30-26)36-24-16-20(11-14-22(23)24)28-27(34)19-9-12-21(13-10-19)35-15-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14,16-17H,4-5,8,15H2,(H,28,34)(H,29,30,31,32)

Standard InChI Key:  UAJUXJSXCLUTNU-UHFFFAOYSA-N

Associated Targets(Human)

Huh-7 (12904 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hep 3B2 (2332 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RUVBL1 Tbio RuvB-like 1 (59 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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: 481.51Molecular Weight (Monoisotopic): 481.1750AlogP: 4.63#Rotatable Bonds: 9
Polar Surface Area: 123.00Molecular Species: ACIDHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 1.73CX Basic pKa: CX LogP: 4.44CX LogD: 2.83
Aromatic Rings: 5Heavy Atoms: 36QED Weighted: 0.29Np Likeness Score: -0.99

References

1. Zhang G, Li S, Cheng KW, Chou TF..  (2021)  AAA ATPases as therapeutic targets: Structure, functions, and small-molecule inhibitors.,  219  [PMID:33873056] [10.1016/j.ejmech.2021.113446]
2. Zhang G, Wang F, Li S, Cheng KW, Zhu Y, Huo R, Abdukirim E, Kang G, Chou TF..  (2022)  Discovery of small-molecule inhibitors of RUVBL1/2 ATPase.,  62  [PMID:35364523] [10.1016/j.bmc.2022.116726]

Source