ID: ALA5286977

Max Phase: Preclinical

Molecular Formula: C174H291N33O43

Molecular Weight: 3533.43

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O)[C@@H](C)CC)C(N)=O

Standard InChI:  InChI=1S/C174H291N33O43/c1-21-99(12)139(152(179)222)201-159(229)120(88-110-93-180-94-188-110)181-71-43-34-62-117(193-168(238)141(101(14)23-3)202-157(227)116(59-31-40-70-176)191-162(232)124(87-109-54-28-25-29-55-109)196-154(224)113(189-160(230)122(83-96(6)7)199-166(236)128-66-49-79-205(128)170(240)112(178)57-33-42-74-184-137(210)91-133-147(217)150(220)144(214)106(19)249-133)61-36-47-77-187-153(223)121(82-95(4)5)198-165(235)127-65-48-78-204(127)169(239)111(177)56-32-41-73-183-136(209)90-132-146(216)149(219)143(213)105(18)248-132)158(228)203-140(100(13)22-2)167(237)192-115(58-30-39-69-175)155(225)197-123(86-108-52-26-24-27-53-108)161(231)190-114(156(226)200-126(85-98(10)11)172(242)207-81-51-68-130(207)164(234)195-119(174(245)246)64-38-46-76-186-138(211)92-134-148(218)151(221)145(215)107(20)250-134)60-35-44-72-182-125(84-97(8)9)171(241)206-80-50-67-129(206)163(233)194-118(173(243)244)63-37-45-75-185-135(208)89-131-142(212)103(16)102(15)104(17)247-131/h24-29,52-55,93-107,111-134,139-151,181-182,212-221H,21-23,30-51,56-92,175-178H2,1-20H3,(H2,179,222)(H,180,188)(H,183,209)(H,184,210)(H,185,208)(H,186,211)(H,187,223)(H,189,230)(H,190,231)(H,191,232)(H,192,237)(H,193,238)(H,194,233)(H,195,234)(H,196,224)(H,197,225)(H,198,235)(H,199,236)(H,200,226)(H,201,229)(H,202,227)(H,203,228)(H,243,244)(H,245,246)/t99-,100-,101-,102-,103+,104-,105-,106-,107-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,139-,140-,141-,142-,143+,144+,145+,146+,147+,148+,149+,150+,151+/m0/s1

Standard InChI Key:  MZJQCHFSBJBWLY-UVUDRLKISA-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: 3533.43

Molecular Weight (Monoisotopic): 3531.1599

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