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1,3-bis(6-(3-(cyclopropylmethyl)guanidino)hexyl)-1,3-bis(6-guanidinohexyl)urea ID: ALA4528235
PubChem CID: 132015226
Max Phase: Preclinical
Molecular Formula: C37H76N14O
Molecular Weight: 733.11
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: N=C(N)NCCCCCCN(CCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCNC(=N)N)CCCCCCNC(=N)NCC1CC1
Standard InChI: InChI=1S/C37H76N14O/c38-33(39)44-21-9-1-5-13-25-50(27-15-7-3-11-23-46-35(42)48-29-31-17-18-31)37(52)51(26-14-6-2-10-22-45-34(40)41)28-16-8-4-12-24-47-36(43)49-30-32-19-20-32/h31-32H,1-30H2,(H4,38,39,44)(H4,40,41,45)(H3,42,46,48)(H3,43,47,49)
Standard InChI Key: LVXBEHOUDOGEJD-UHFFFAOYSA-N
Molfile:
RDKit 2D
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41.1151 -9.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41.1151 -11.4058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.0085 -7.1388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.9532 -6.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5446 -5.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9532 -5.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5446 -4.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9532 -3.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5446 -2.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9532 -2.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.5446 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7233 -1.4455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.3105 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7233 -0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7233 0.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4323 0.3905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9532 -0.7364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39.8811 -3.5851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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49 50 1 0
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45 51 2 0
2 52 2 0
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: 733.11Molecular Weight (Monoisotopic): 732.6327AlogP: 3.97#Rotatable Bonds: 32Polar Surface Area: 243.17Molecular Species: BASEHBA: 5HBD: 12#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 14#RO5 Violations (Lipinski): 3CX Acidic pKa: ┄CX Basic pKa: 12.86CX LogP: 2.99CX LogD: -6.66Aromatic Rings: ┄Heavy Atoms: 52QED Weighted: 0.03Np 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 ]
