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trans-1,4-diaminocyclohexane-1-carboxylic acid ID: ALA3247542
Chembl Id: CHEMBL3247542
Max Phase: Preclinical
Molecular Formula: C7H14N2O2
Molecular Weight: 158.20
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N[C@H]1CC[C@](N)(C(=O)O)CC1
Standard InChI: InChI=1S/C7H14N2O2/c8-5-1-3-7(9,4-2-5)6(10)11/h5H,1-4,8-9H2,(H,10,11)/t5-,7+
Standard InChI Key: NXXVAESNIUKCIV-IAQIWYKVSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 158.20Molecular Weight (Monoisotopic): 158.1055AlogP: -0.33#Rotatable Bonds: 1Polar Surface Area: 89.34Molecular Species: ZWITTERIONHBA: 3HBD: 3#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 2.54CX Basic pKa: 10.54CX LogP: -3.13CX LogD: -5.12Aromatic Rings: ┄Heavy Atoms: 11QED Weighted: 0.49Np Likeness Score: 1.05
References 1. Bey P, Danzin C, Van Dorsselaer V, Mamont P, Jung M, Tardif C.. (1978) Analogues of ornithine as inhibitors of ornithine decarboxylase. New deductions concerning the topography of the enzyme's active site., 21 (1): [PMID:619149 ] [10.1021/jm00199a009 ]