ID: ALA3416893

Max Phase: Preclinical

Molecular Formula: C170H267N53O45S7

Molecular Weight: 3997.80

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C170H267N53O45S7/c1-14-87(10)133-167(268)223-59-32-45-124(223)162(263)209-115(71-130(234)235)151(252)206-112(68-125(176)227)148(249)207-114(70-129(232)233)150(251)197-101(40-23-27-54-174)143(244)213-120-79-273-271-77-118(155(256)199-99(38-21-25-52-172)140(241)204-109(64-91-46-48-94(226)49-47-91)153(254)219-131(85(6)7)163(264)201-106(135(178)236)63-90-33-16-15-17-34-90)215-146(247)110(65-92-72-189-97-36-19-18-35-95(92)97)205-141(242)98(37-20-24-51-171)196-147(248)111(66-93-73-185-82-191-93)210-165(266)134(89(12)225)221-145(246)103(42-29-56-187-169(181)182)198-154(255)116(75-224)211-158(259)121-80-274-275-81-122(160(261)220-133)214-142(243)100(39-22-26-53-173)194-139(240)102(41-28-55-186-168(179)180)195-144(245)104(50-60-269-13)193-136(237)88(11)192-127(229)74-190-138(239)107(61-83(2)3)202-157(258)117(212-137(238)96(175)67-128(230)231)76-270-272-78-119(216-159(120)260)156(257)200-105(43-30-57-188-170(183)184)166(267)222-58-31-44-123(222)161(262)208-113(69-126(177)228)149(250)203-108(62-84(4)5)152(253)218-132(86(8)9)164(265)217-121/h15-19,33-36,46-49,72-73,82-89,96,98-124,131-134,189,224-226H,14,20-32,37-45,50-71,74-81,171-175H2,1-13H3,(H2,176,227)(H2,177,228)(H2,178,236)(H,185,191)(H,190,239)(H,192,229)(H,193,237)(H,194,240)(H,195,245)(H,196,248)(H,197,251)(H,198,255)(H,199,256)(H,200,257)(H,201,264)(H,202,258)(H,203,250)(H,204,241)(H,205,242)(H,206,252)(H,207,249)(H,208,262)(H,209,263)(H,210,266)(H,211,259)(H,212,238)(H,213,244)(H,214,243)(H,215,247)(H,216,260)(H,217,265)(H,218,253)(H,219,254)(H,220,261)(H,221,246)(H,230,231)(H,232,233)(H,234,235)(H4,179,180,186)(H4,181,182,187)(H4,183,184,188)/t87-,88-,89+,96-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,131-,132-,133-,134-/m0/s1

Standard InChI Key:  TYMNDVNXGLWNPZ-XXWVQHFSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3997.80

Molecular Weight (Monoisotopic): 3994.8279

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. Murray JK, Ligutti J, Liu D, Zou A, Poppe L, Li H, Andrews KL, Moyer BD, McDonough SI, Favreau P, Stöcklin R, Miranda LP..  (2015)  Engineering potent and selective analogues of GpTx-1, a tarantula venom peptide antagonist of the Na(V)1.7 sodium channel.,  58  (5): [PMID:25658507] [10.1021/jm501765v]

2. Murray JK, Long J, Zou A, Ligutti J, Andrews KL, Poppe L, Biswas K, Moyer BD, McDonough SI, Miranda LP..  (2016)  Single Residue Substitutions That Confer Voltage-Gated Sodium Ion Channel Subtype Selectivity in the NaV1.7 Inhibitory Peptide GpTx-1.,  59  (6): [PMID:26890998] [10.1021/acs.jmedchem.5b01947]

Source

Source(1):

• Scientific Literature