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(N1-(3-oxoisoindoline)benzoyl-N5-(2-fluoro-1-iminoethyl)-1-(4-methoxy-1-methylbenzo[d]imidazol-2-yl)-L-ornithine) ID: ALA4214962
Chembl Id: CHEMBL4214962
PubChem CID: 134580796
Max Phase: Preclinical
Molecular Formula: C24H27FN6O3
Molecular Weight: 466.52
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc2c1nc([C@H](CCCNC(=N)CF)NC(=O)c1cccc3c1C(=O)NC3)n2C
Standard InChI: InChI=1S/C24H27FN6O3/c1-31-17-9-4-10-18(34-2)21(17)30-22(31)16(8-5-11-27-19(26)12-25)29-23(32)15-7-3-6-14-13-28-24(33)20(14)15/h3-4,6-7,9-10,16H,5,8,11-13H2,1-2H3,(H2,26,27)(H,28,33)(H,29,32)/t16-/m0/s1
Standard InChI Key: DMTSALXYYYZIBF-INIZCTEOSA-N
Associated Targets(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: 466.52Molecular Weight (Monoisotopic): 466.2129AlogP: 2.61#Rotatable Bonds: 9Polar Surface Area: 121.13Molecular Species: NEUTRALHBA: 6HBD: 4#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.18CX Basic pKa: 8.34CX LogP: 1.03CX LogD: 0.05Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.22Np Likeness Score: -0.52
References 1. Muth A, Subramanian V, Beaumont E, Nagar M, Kerry P, McEwan P, Srinath H, Clancy K, Parelkar S, Thompson PR.. (2017) Development of a Selective Inhibitor of Protein Arginine Deiminase 2., 60 (7): [PMID:28328217 ] [10.1021/acs.jmedchem.7b00274 ]