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4-((4-phenyl-1H-imidazol-2-yl)methylamino)-2-(pyridin-3-ylmethoxy)benzimidamide ID: ALA4530083
Chembl Id: CHEMBL4530083
PubChem CID: 138115400
Max Phase: Preclinical
Molecular Formula: C23H22N6O
Molecular Weight: 398.47
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCc1cccnc1
Standard InChI: InChI=1S/C23H22N6O/c24-23(25)19-9-8-18(11-21(19)30-15-16-5-4-10-26-12-16)27-14-22-28-13-20(29-22)17-6-2-1-3-7-17/h1-13,27H,14-15H2,(H3,24,25)(H,28,29)
Standard InChI Key: ZDLCAMFQMDNCSU-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 398.47Molecular Weight (Monoisotopic): 398.1855AlogP: 3.95#Rotatable Bonds: 8Polar Surface Area: 112.70Molecular Species: BASEHBA: 5HBD: 4#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.96CX Basic pKa: 11.27CX LogP: 2.31CX LogD: 0.02Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.27Np Likeness Score: -1.20
References 1. Walker AL, Bingham RP, Edgar EV, Ferrie A, Holmes DS, Liddle J, Polyakova O, Rella M, Smith KJ, Thorpe JH, Wang Y, White GV, Young RJ, Hovnanian A.. (2019) Structure guided drug design to develop kallikrein 5 inhibitors to treat Netherton syndrome., 29 (12): [PMID:31005442 ] [10.1016/j.bmcl.2019.04.022 ]
