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N1,N4-Bis(3-(2-(5-methyl-1H-indol-3-yl)-2-oxoacetamido)propyl)butane-1,4-diaminium 2,2,2-trifluoroacetate ID: ALA4546973
PubChem CID: 155552270
Max Phase: Preclinical
Molecular Formula: C36H42F6N6O8
Molecular Weight: 572.71
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc2[nH]cc(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4ccc(C)cc34)c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C32H40N6O4.2C2HF3O2/c1-21-7-9-27-23(17-21)25(19-37-27)29(39)31(41)35-15-5-13-33-11-3-4-12-34-14-6-16-36-32(42)30(40)26-20-38-28-10-8-22(2)18-24(26)28;2*3-2(4,5)1(6)7/h7-10,17-20,33-34,37-38H,3-6,11-16H2,1-2H3,(H,35,41)(H,36,42);2*(H,6,7)
Standard InChI Key: XWIRCDGQEZAETQ-UHFFFAOYSA-N
Molfile:
RDKit 2D
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M END 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: 572.71Molecular Weight (Monoisotopic): 572.3111AlogP: 3.30#Rotatable Bonds: 17Polar Surface Area: 147.98Molecular Species: BASEHBA: 6HBD: 6#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 6#RO5 Violations (Lipinski): 2CX Acidic pKa: 12.20CX Basic pKa: 10.67CX LogP: 2.84CX LogD: -2.74Aromatic Rings: 4Heavy Atoms: 42QED Weighted: 0.06Np Likeness Score: -0.32
References 1. Cadelis MM, Pike EIW, Kang W, Wu Z, Bourguet-Kondracki ML, Blanchet M, Vidal N, Brunel JM, Copp BR.. (2019) Exploration of the antibiotic potentiating activity of indolglyoxylpolyamines., 183 [PMID:31550659 ] [10.1016/j.ejmech.2019.111708 ]
