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1,1-bis(8-(3-(cyclopropylmethyl)guanidino)octyl)-3,3-bis(8-guanidinooctyl)urea ID: ALA4475238
PubChem CID: 155537334
Max Phase: Preclinical
Molecular Formula: C45H92N14O
Molecular Weight: 845.33
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: N=C(N)NCCCCCCCCN(CCCCCCCCNC(=N)N)C(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)NCC1CC1
Standard InChI: InChI=1S/C45H92N14O/c46-41(47)52-29-17-9-1-5-13-21-33-58(34-22-14-6-2-10-18-30-53-42(48)49)45(60)59(35-23-15-7-3-11-19-31-54-43(50)56-37-39-25-26-39)36-24-16-8-4-12-20-32-55-44(51)57-38-40-27-28-40/h39-40H,1-38H2,(H4,46,47,52)(H4,48,49,53)(H3,50,54,56)(H3,51,55,57)
Standard InChI Key: GWJJVBXODABIHB-UHFFFAOYSA-N
Molfile:
RDKit 2D
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30.0012 -1.9999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.6946 -7.7491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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42.8102 -9.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END 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: 845.33Molecular Weight (Monoisotopic): 844.7579AlogP: 7.09#Rotatable Bonds: 40Polar Surface Area: 243.17Molecular Species: BASEHBA: 5HBD: 12#RO5 Violations: 3HBA (Lipinski): 15HBD (Lipinski): 14#RO5 Violations (Lipinski): 4CX Acidic pKa: ┄CX Basic pKa: 13.05CX LogP: 6.55CX LogD: -3.11Aromatic Rings: ┄Heavy Atoms: 60QED Weighted: 0.02Np Likeness Score: -0.01
References 1. Pasero C, D'Agostino I, De Luca F, Zamperini C, Deodato D, Truglio GI, Sannio F, Del Prete R, Ferraro T, Visaggio D, Mancini A, Guglielmi MB, Visca P, Docquier JD, Botta M.. (2018) Alkyl-guanidine Compounds as Potent Broad-Spectrum Antibacterial Agents: Chemical Library Extension and Biological Characterization., 61 (20): [PMID:30265809 ] [10.1021/acs.jmedchem.8b00619 ]
