ID: ALA3277932

Max Phase: Preclinical

Molecular Formula: C26H25ClN4O2

Molecular Weight: 424.50

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cl.N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3)c3ccccc23)cc1

Standard InChI:  InChI=1S/C26H24N4O2.ClH/c27-25(28)17-7-11-21(12-8-17)31-15-19-5-6-20(24-4-2-1-3-23(19)24)16-32-22-13-9-18(10-14-22)26(29)30;/h1-14H,15-16H2,(H3,27,28)(H3,29,30);1H

Standard InChI Key:  MNALZWZKBXMLOV-UHFFFAOYSA-N

Associated Targets(Human)

Plasma 7708 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Thrombin 1630 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Glandular kallikrein 81 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

Properties

Molecular Weight: 424.50Molecular Weight (Monoisotopic): 424.1899AlogP: 4.57#Rotatable Bonds: 8
Polar Surface Area: 118.20Molecular Species: BASEHBA: 4HBD: 4
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 12.12CX LogP: 3.94CX LogD: -0.89
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.24Np Likeness Score: -0.23

References

1. Geratz JD, Cheng MC, Tidwell RR..  (1976)  Novel bis(benzamidino) compounds with an aromatic central link. Inhibitors of thrombin, pancreatic kallikrein, trypsin, and complement.,  19  (5): [PMID:1271404] [10.1021/jm00227a011]

Source