(2R,4R)-4-(aminomethyl)-1-(12-((1S,2S,3R,5S,6R)-3,5-diamino-2-((2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-6-((2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxytetrahydro-2H-pyran-2-yloxy)cyclohexyloxy)dodecyl)-N-((R)-1-(naphthalen-2-ylamino)-1-oxo-4-phenylbutan-2-yl)pyrrolidine-2-carboxamide

ID: ALA4061557

Chembl Id: CHEMBL4061557

PubChem CID: 137637055

Max Phase: Preclinical

Molecular Formula: C56H89N9O11

Molecular Weight: 1064.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC[C@H]1C[C@H](C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2ccc3ccccc3c2)N(CCCCCCCCCCCCO[C@@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)C[C@H]2N)C1

Standard InChI:  InChI=1S/C56H89N9O11/c57-30-35-26-43(54(71)64-42(23-20-34-16-10-9-11-17-34)53(70)63-38-22-21-36-18-12-13-19-37(36)27-38)65(32-35)24-14-7-5-3-1-2-4-6-8-15-25-72-52-50(75-55-41(61)29-44(67)45(31-58)73-55)39(59)28-40(60)51(52)76-56-49(69)47(62)48(68)46(33-66)74-56/h9-13,16-19,21-22,27,35,39-52,55-56,66-69H,1-8,14-15,20,23-26,28-33,57-62H2,(H,63,70)(H,64,71)/t35-,39+,40-,41-,42-,43-,44+,45-,46-,47+,48-,49-,50-,51+,52+,55-,56-/m1/s1

Standard InChI Key:  WWRQNJVKBMPACY-GIQYZDEBSA-N

Alternative Forms

1. Parent:

   

   ALA4061557

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1064.38

Molecular Weight (Monoisotopic): 1063.6682

AlogP:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

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Np Likeness Score:

References

1. Yang X, Goswami S, Gorityala BK, Domalaon R, Lyu Y, Kumar A, Zhanel GG, Schweizer F..  (2017)  A Tobramycin Vector Enhances Synergy and Efficacy of Efflux Pump Inhibitors against Multidrug-Resistant Gram-Negative Bacteria.,  60  (9): [PMID:28399372] [10.1021/acs.jmedchem.7b00156]

Source

Source(1):

• Scientific Literature