ID: ALA3417041

Max Phase: Preclinical

Molecular Formula: C176H271N55O44S6

Molecular Weight: 4053.85

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](Cc4ccccc4)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](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)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/C176H271N55O44S6/c1-14-92(12)139-172(275)231-62-34-49-130(231)168(271)219-121(75-136(241)242)157(260)216-118(72-131(181)234)154(257)217-120(74-135(239)240)156(259)202-105(43-25-28-56-179)149(252)222-126-83-279-277-81-124(161(264)206-103(41-23-26-54-177)145(248)213-115(68-96-50-52-99(233)53-51-96)159(262)228-137(90(8)9)169(272)208-110(140(183)243)66-94-35-17-15-18-36-94)224-152(255)116(69-97-76-197-102-40-22-21-39-100(97)102)214-147(250)107(45-30-58-194-174(186)187)204-153(256)117(70-98-77-192-86-199-98)215-150(253)112(64-88(4)5)211-146(249)108(46-31-59-195-175(188)189)205-160(263)122(79-232)220-164(267)127-84-280-281-85-128(166(269)229-139)223-148(251)104(42-24-27-55-178)201-144(247)106(44-29-57-193-173(184)185)203-151(254)114(67-95-37-19-16-20-38-95)209-141(244)93(13)200-133(236)78-198-143(246)111(63-87(2)3)210-163(266)123(221-142(245)101(180)71-134(237)238)80-276-278-82-125(225-165(126)268)162(265)207-109(47-32-60-196-176(190)191)171(274)230-61-33-48-129(230)167(270)218-119(73-132(182)235)155(258)212-113(65-89(6)7)158(261)227-138(91(10)11)170(273)226-127/h15-22,35-40,50-53,76-77,86-93,101,103-130,137-139,197,232-233H,14,23-34,41-49,54-75,78-85,177-180H2,1-13H3,(H2,181,234)(H2,182,235)(H2,183,243)(H,192,199)(H,198,246)(H,200,236)(H,201,247)(H,202,259)(H,203,254)(H,204,256)(H,205,263)(H,206,264)(H,207,265)(H,208,272)(H,209,244)(H,210,266)(H,211,249)(H,212,258)(H,213,248)(H,214,250)(H,215,253)(H,216,260)(H,217,257)(H,218,270)(H,219,271)(H,220,267)(H,221,245)(H,222,252)(H,223,251)(H,224,255)(H,225,268)(H,226,273)(H,227,261)(H,228,262)(H,229,269)(H,237,238)(H,239,240)(H,241,242)(H4,184,185,193)(H4,186,187,194)(H4,188,189,195)(H4,190,191,196)/t92-,93-,101-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,137-,138-,139-/m0/s1

Standard InChI Key:  RTOOFVOZLOJQBN-FCHOXOAJSA-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: 4053.85

Molecular Weight (Monoisotopic): 4050.8983

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]

Source

Source(1):

• Scientific Literature