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(S)-2-(4-(6-((((R)-2-((R)-1-(N-hydroxyformamido)propyl)heptanamido)methyl)carbamoyl)pyridin-2-yl)benzamido)pentanedioic acid Trifluoroacetic acid salt ID: ALA4558114
Chembl Id: CHEMBL4558114
PubChem CID: 155557067
Max Phase: Preclinical
Molecular Formula: C32H40F3N5O11
Molecular Weight: 613.67
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C30H39N5O9.C2HF3O2/c1-3-5-6-8-21(25(4-2)35(44)18-36)28(40)31-17-32-29(41)23-10-7-9-22(33-23)19-11-13-20(14-12-19)27(39)34-24(30(42)43)15-16-26(37)38;3-2(4,5)1(6)7/h7,9-14,18,21,24-25,44H,3-6,8,15-17H2,1-2H3,(H,31,40)(H,32,41)(H,34,39)(H,37,38)(H,42,43);(H,6,7)/t21-,24+,25-;/m1./s1
Standard InChI Key: AESNQDKYBMHMQI-HDFQZRMESA-N
Associated Targets(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: 613.67Molecular Weight (Monoisotopic): 613.2748AlogP: 2.42#Rotatable Bonds: 19Polar Surface Area: 215.33Molecular Species: ACIDHBA: 8HBD: 6#RO5 Violations: 2HBA (Lipinski): 14HBD (Lipinski): 6#RO5 Violations (Lipinski): 3CX Acidic pKa: 3.31CX Basic pKa: 2.26CX LogP: 2.49CX LogD: -4.10Aromatic Rings: 2Heavy Atoms: 44QED Weighted: 0.04Np Likeness Score: -0.09
References 1. (2017) Hydroxy formamide derivatives and their use,