ID: ALA3115073

Max Phase: Preclinical

Molecular Formula: C17H16ClN3O3

Molecular Weight: 345.79

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/Cc2ccc(Cl)c1c2

Standard InChI:  InChI=1S/C17H16ClN3O3/c18-14-5-4-11-3-1-2-6-21-9-12(19-10-21)8-15(17(23)24)20-16(22)13(14)7-11/h1-2,4-5,7,9-10,15H,3,6,8H2,(H,20,22)(H,23,24)/b2-1+/t15-/m0/s1

Standard InChI Key:  CRJZTXVLJWNQDW-YLSAJCSVSA-N

Associated Targets(Human)

Integrin alpha2/beta1 69 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: 345.79Molecular Weight (Monoisotopic): 345.0880AlogP: 2.07#Rotatable Bonds: 1
Polar Surface Area: 84.22Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.48CX Basic pKa: 6.34CX LogP: 0.93CX LogD: -0.13
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.77Np Likeness Score: 0.66

References

1. Halland N, Blum H, Buning C, Kohlmann M, Lindenschmidt A..  (2014)  Small Macrocycles As Highly Active Integrin α2β1 Antagonists.,  (2): [PMID:24900800] [10.1021/ml4004556]

Source