ID: ALA5287952

Max Phase: Preclinical

Molecular Formula: C84H116N22O25S2

Molecular Weight: 1898.12

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)[C@@H]1C[C@H](NC(=O)[C@H](Cc2cn(CCNC(=O)c3ccc(S[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)nn2)NC(=O)COc2ccccc2)CN1)NC(=O)[C@@H]1C[C@H](NC(=O)[C@H](Cc2cn(CCNC(=O)c3ccc(S[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)nn2)NC(=O)COc2ccccc2)CN1)C(N)=O

Standard InChI:  InChI=1S/C84H116N22O25S2/c85-74(118)57(15-9-25-92-84(86)87)97-65(109)44-127-33-32-126-31-28-91-77(121)58(100-79(123)60-35-50(39-94-60)96-81(125)62(99-67(111)46-129-54-12-5-2-6-13-54)37-52-41-106(104-102-52)30-27-90-76(120)48-18-22-56(23-19-48)133-83-73(117)71(115)69(113)64(43-108)131-83)14-7-8-24-88-78(122)59-34-49(38-93-59)95-80(124)61(98-66(110)45-128-53-10-3-1-4-11-53)36-51-40-105(103-101-51)29-26-89-75(119)47-16-20-55(21-17-47)132-82-72(116)70(114)68(112)63(42-107)130-82/h1-6,10-13,16-23,40-41,49-50,57-64,68-73,82-83,93-94,107-108,112-117H,7-9,14-15,24-39,42-46H2,(H2,85,118)(H,88,122)(H,89,119)(H,90,120)(H,91,121)(H,95,124)(H,96,125)(H,97,109)(H,98,110)(H,99,111)(H,100,123)(H4,86,87,92)/t49-,50-,57-,58-,59-,60-,61-,62-,63+,64+,68-,69-,70-,71-,72+,73+,82-,83-/m0/s1

Standard InChI Key:  CCOYGDGUGLMADA-DZVZFZLASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1898.12

Molecular Weight (Monoisotopic): 1896.7923

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Wagner S, Sommer R, Hinsberger S, Lu C, Hartmann RW, Empting M, Titz A..  (2016)  Novel Strategies for the Treatment of Pseudomonas aeruginosa Infections.,  59  (13): [PMID:26804741] [10.1021/acs.jmedchem.5b01698]

Source

Source(1):

• Scientific Literature