Details of the Drug

General Information of Drug (ID: DMFKA4G)

Drug Name
BLZ-100
Synonyms Tozuleristide; UNII-835UH424TU; 835UH424TU; Tozuleristide [INN]; Tozuleristide [USAN]; 1673565-40-6
Indication
Disease Entry ICD 11 Status REF
Glioma 2A00.0 Phase 1/2 [1]
Malignant primary brain tumour 2A00.0 Phase 1 [2]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 4766
Logarithm of the Partition Coefficient (xlogp) -8
Rotatable Bond Count (rotbonds) 80
Hydrogen Bond Donor Count (hbonddonor) 60
Hydrogen Bond Acceptor Count (hbondacc) 71
Chemical Identifiers
Formula
C203H296N58O52S12
IUPAC Name
4-[2-[(1E,3E,5E,7Z)-7-[3-[6-[4-[(1R,4R,5aR,8aS,9R,12S,17aS,18S,20aS,21R,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54R,59R,62S,65S,74S,77R,80S,86S,92S)-9-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-39,62-bis(3-amino-3-oxopropyl)-24-benzyl-5a-[[(1S)-4-carbamimidamido-1-carboxybutyl]carbamoyl]-48,51,86,92-tetrakis(3-carbamimidamidopropyl)-17a,20a,33-tris(carboxymethyl)-27,30-bis[(1R)-1-hydroxyethyl]-74-[(4-hydroxyphenyl)methyl]-36-(1H-imidazol-4-ylmethyl)-45-methyl-8a-(2-methylpropyl)-12,42-bis(2-methylsulfanylethyl)-a,3,7a,10,10a,13,15a,18a,19,21a,22,25,28,31,34,37,40,43,46,49,52,61,64,70,73,76,79,82,85,88,91,94,97-tritriacontaoxo-2a,3a,6,7,12a,13a,56,57-octathia-2,6a,9a,11,14,16a,19a,20,22a,23,26,29,32,35,38,41,44,47,50,53,60,63,69,72,75,78,81,84,87,90,93,96,99-tritriacontazahexacyclo[57.41.10.84,54.421,77.014,18.065,69]docosahectan-80-yl]butylamino]-6-oxohexyl]-1,1-dimethylbenzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
Canonical SMILES
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]4C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCSC)CCC(=O)N)CC5=CNC=N5)CC(=O)O)[C@@H](C)O)[C@@H](C)O)CC6=CC=CC=C6)NC(=O)[C@@H]7CCCN7C(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N4)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)O)CC(=O)O)NC(=O)[C@H](CCSC)N)CCSC)C(=O)N[C@H](C(=O)NCC(=O)N8CCC[C@H]8C(=O)N[C@H](C(=O)N3)CCC(=O)N)CC9=CC=C(C=C9)O)CCCCNC(=O)CCCCCN\\1C2=C(C3=CC=CC=C3C=C2)C(/C1=C/C=C/C=C/C=C/C1=[N+](C2=C(C1(C)C)C1=CC=CC=C1C=C2)CCCCS(=O)(=O)[O-])(C)C)CCCNC(=N)N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CC(C)C)CCCNC(=N)N)CCCNC(=N)N
InChI
InChI=1S/C203H296N58O52S12/c1-107(2)85-130-178(291)253-139(185(298)240-129(196(309)310)50-36-76-223-201(215)216)100-319-317-98-137-171(284)225-93-154(268)224-94-155(269)231-120(46-32-72-219-197(207)208)168(281)226-95-156(270)232-121(47-33-73-220-198(209)210)169(282)227-96-157(271)233-122(45-27-28-71-218-153(267)55-22-17-29-77-258-145-64-58-113-41-23-25-43-117(113)162(145)202(6,7)149(258)53-20-14-13-15-21-54-150-203(8,9)163-118-44-26-24-42-114(118)59-65-146(163)259(150)78-30-31-84-325(311,312)313)173(286)250-141-102-322-324-105-144-189(302)243-132(86-111-39-18-16-19-40-111)183(296)256-165(110(5)263)194(307)257-164(109(4)262)193(306)247-136(91-161(277)278)181(294)244-133(88-115-92-217-106-229-115)179(292)236-125(62-66-151(205)265)176(289)237-127(69-82-315-11)172(285)230-108(3)166(279)234-123(48-34-74-221-199(211)212)174(287)235-124(49-35-75-222-200(213)214)175(288)251-142(103-321-320-101-140(186(299)241-130)252-177(290)126(63-67-152(206)266)238-191(304)147-51-37-79-260(147)158(272)97-228-170(283)131(242-187(141)300)87-112-56-60-116(264)61-57-112)188(301)246-134(89-159(273)274)180(293)245-135(90-160(275)276)182(295)254-143(190(303)249-137)104-323-318-99-138(248-167(280)119(204)68-81-314-10)184(297)239-128(70-83-316-12)195(308)261-80-38-52-148(261)192(305)255-144/h13-16,18-21,23-26,39-44,53-54,56-61,64-65,92,106-110,119-144,147-148,164-165,262-263H,17,22,27-38,45-52,55,62-63,66-91,93-105,204H2,1-12H3,(H64-,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,264,265,266,267,268,269,270,271,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,309,310,311,312,313)/t108-,109+,110+,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,147-,148-,164-,165-/m0/s1
InChIKey
LWXYOERUKGQNKQ-IQDTYCCDSA-N
Cross-matching ID
PubChem CID
121488172
CAS Number
1673565-40-6
TTD ID
D0I8KA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Chloride channel unspecific (ClC) TTCYAXN NOUNIPROTAC Inhibitor [1]
Matrix metalloproteinase (MMP) TT1GHVO NOUNIPROTAC Inhibitor [1]
Matrix metalloproteinase-9 (MMP-9) TT6X50U MMP9_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Glioma
ICD Disease Classification 2A00.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Matrix metalloproteinase-9 (MMP-9) DTT MMP9 1.12E-10 1.15 3.45
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Antibodies and venom peptides: new modalities for ion channels. Nat Rev Drug Discov. 2019 May;18(5):339-357.
2 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)