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bis(8-((cyclopropylmethylamino)(iminio)methylamino)octyl)ammonium 2,2,2-trifluoroacetate ID: ALA3353615
PubChem CID: 145948283
Max Phase: Preclinical
Molecular Formula: C32H56F9N7O6
Molecular Weight: 463.76
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: N=C(NCCCCCCCCNCCCCCCCCNC(=N)NCC1CC1)NCC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C26H53N7.3C2HF3O2/c27-25(32-21-23-13-14-23)30-19-11-7-3-1-5-9-17-29-18-10-6-2-4-8-12-20-31-26(28)33-22-24-15-16-24;3*3-2(4,5)1(6)7/h23-24,29H,1-22H2,(H3,27,30,32)(H3,28,31,33);3*(H,6,7)
Standard InChI Key: YYPWVRVSOVWBTF-UHFFFAOYSA-N
Molfile:
RDKit 2D
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8.6342 -8.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3419 -8.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9265 -8.3783 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8.6342 -9.6041 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.9243 -9.1913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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12.7223 -8.0068 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13.4300 -9.2326 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
12.7201 -8.8199 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14.8454 -8.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1377 -7.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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M END Associated Targets(non-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: 463.76Molecular Weight (Monoisotopic): 463.4362AlogP: 4.31#Rotatable Bonds: 22Polar Surface Area: 107.85Molecular Species: BASEHBA: 3HBD: 7#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 7#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 12.89CX LogP: 4.37CX LogD: -3.42Aromatic Rings: ┄Heavy Atoms: 33QED Weighted: 0.07Np Likeness Score: 0.06
References 1. Maccari G, Sanfilippo S, De Luca F, Deodato D, Casian A, Dasso Lang MC, Zamperini C, Dreassi E, Rossolini GM, Docquier JD, Botta M.. (2014) Synthesis of linear and cyclic guazatine derivatives endowed with antibacterial activity., 24 (23): [PMID:25455183 ] [10.1016/j.bmcl.2014.09.081 ]