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1,1,3-tris({8-[N'-(cyclopropylmethyl)carbamimidamido]octyl})urea trifluoroacetate salt ID: ALA5173833
PubChem CID: 168277295
Max Phase: Preclinical
Molecular Formula: C42H80F3N11O3
Molecular Weight: 730.15
Associated Items:
Names and Identifiers Canonical SMILES: N=C(NCCCCCCCCNC(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)NCC1CC1)NCC1CC1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C40H79N11O.C2HF3O2/c41-37(48-31-34-19-20-34)44-25-13-7-1-2-10-16-28-47-40(52)51(29-17-11-5-3-8-14-26-45-38(42)49-32-35-21-22-35)30-18-12-6-4-9-15-27-46-39(43)50-33-36-23-24-36;3-2(4,5)1(6)7/h34-36H,1-33H2,(H,47,52)(H3,41,44,48)(H3,42,45,49)(H3,43,46,50);(H,6,7)
Standard InChI Key: JNVIQKWBZKRCCF-UHFFFAOYSA-N
Molfile:
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M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 730.15Molecular Weight (Monoisotopic): 729.6469AlogP: 6.59#Rotatable Bonds: 33Polar Surface Area: 176.07Molecular Species: BASEHBA: 4HBD: 10#RO5 Violations: 3HBA (Lipinski): 12HBD (Lipinski): 10#RO5 Violations (Lipinski): 4CX Acidic pKa: ┄CX Basic pKa: 13.06CX LogP: 6.16CX LogD: -1.09Aromatic Rings: ┄Heavy Atoms: 52QED Weighted: 0.02Np Likeness Score: -0.21
References 1. D'Agostino I, Ardino C, Poli G, Sannio F, Lucidi M, Poggialini F, Visaggio D, Rango E, Filippi S, Petricci E, Visca P, Botta L, Docquier JD, Dreassi E.. (2022) Antibacterial alkylguanidino ureas: Molecular simplification approach, searching for membrane-based MoA., 231 [PMID:35168113 ] [10.1016/j.ejmech.2022.114158 ]
