ID: ALA5288501

Max Phase: Preclinical

Molecular Formula: C104H156N12O36

Molecular Weight: 2150.44

Representations

Canonical SMILES:  CC(C)(C)c1cc2c(OCc3cn(CCOCCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)Cc1cc(OCc3cn(CCOCCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)cc(c1C(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCc1cn(CCOCCOCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn1)C2

Standard InChI:  InChI=1S/C104H156N12O36/c1-101(2,3)69-41-63-37-61-47-76(145-57-72-49-113(109-105-72)13-17-133-21-25-137-29-33-141-97-90(129)86(125)82(121)77(53-117)149-97)48-62(81(61)104(10,11)12)38-64-42-70(102(4,5)6)44-66(95(64)147-59-74-51-115(111-107-74)15-19-135-23-27-139-31-35-143-99-92(131)88(127)84(123)79(55-119)151-99)40-68-46-71(103(7,8)9)45-67(96(68)148-60-75-52-116(112-108-75)16-20-136-24-28-140-32-36-144-100-93(132)89(128)85(124)80(56-120)152-100)39-65(43-69)94(63)146-58-73-50-114(110-106-73)14-18-134-22-26-138-30-34-142-98-91(130)87(126)83(122)78(54-118)150-98/h41-52,77-80,82-93,97-100,117-132H,13-40,53-60H2,1-12H3/t77-,78-,79-,80-,82+,83+,84+,85+,86+,87+,88+,89+,90-,91-,92-,93-,97-,98-,99-,100-/m1/s1

Standard InChI Key:  VLOVVZHXVACBRZ-KUAUPONBSA-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: 2150.44

Molecular Weight (Monoisotopic): 2149.0745

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