ID: ALA3642849

Max Phase: Preclinical

Molecular Formula: C17H29N3O2

Molecular Weight: 307.44

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  C[C@H](CN)C[C@@H](Cc1cn([C@H]2CC[C@H](C)CC2)cn1)C(=O)O

Standard InChI:  InChI=1S/C17H29N3O2/c1-12-3-5-16(6-4-12)20-10-15(19-11-20)8-14(17(21)22)7-13(2)9-18/h10-14,16H,3-9,18H2,1-2H3,(H,21,22)/t12-,13-,14-,16-/m0/s1

Standard InChI Key:  OMGSNJPCQBNRPB-YXWQFLTLSA-N

Associated Targets(Human)

Carboxypeptidase B2 isoform A 351 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: 307.44Molecular Weight (Monoisotopic): 307.2260AlogP: 2.86#Rotatable Bonds: 7
Polar Surface Area: 81.14Molecular Species: ZWITTERIONHBA: 4HBD: 2
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 4.17CX Basic pKa: 10.23CX LogP: 0.10CX LogD: 0.09
Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.81Np Likeness Score: 0.06

References

1.  (2013)  Cycloalkyl-substituted imidazole derivative, 

Source

Source(1):