(2S,5S,8S,11S,14S,17S,20S)-5-((1H-imidazol-5-yl)methyl)-20-((6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S)-12-((1H-indol-3-yl)methyl)-1,6-diamino-15,42-dibenzyl-33,45-di-sec-butyl-18,27,39,51-tetrakis(3-guanidinopropyl)-30-(hydroxymethyl)-1-imino-21,36,48-trimethyl-24-(2-(methylthio)ethyl)-7,10,13,16,19,22,25,28,31,34,37,40,43,46,49-pentadecaoxo-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazadopentacontanamido)-8-(2-carboxyethyl)-11,17-bis(3-guanidinopropyl)-2,14-diisobutyl-4,7,10,13,16,19-hexaoxo-3,6,9,12,15,18-hexaazatricosane-1,23-dioic acid

ID: ALA4530881

Chembl Id: CHEMBL4530881

PubChem CID: 155546221

Max Phase: Preclinical

Molecular Formula: C130H211N47O29S

Molecular Weight: 2928.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C130H211N47O29S/c1-13-69(7)100(121(203)158-72(10)103(185)161-82(38-25-50-149-126(136)137)107(189)168-87(43-45-98(180)181)112(194)164-85(41-28-53-152-129(142)143)110(192)170-90(56-67(3)4)115(197)167-84(40-27-52-151-128(140)141)108(190)169-88(44-46-99(182)183)113(195)173-94(61-77-63-146-66-156-77)118(200)174-95(123(205)206)57-68(5)6)176-119(201)92(59-75-32-19-16-20-33-75)171-109(191)83(39-26-51-150-127(138)139)162-104(186)73(11)159-122(204)101(70(8)14-2)177-120(202)96(65-178)175-111(193)86(42-29-54-153-130(144)145)165-114(196)89(47-55-207-12)163-102(184)71(9)157-106(188)81(37-24-49-148-125(134)135)166-116(198)91(58-74-30-17-15-18-31-74)172-117(199)93(60-76-62-154-80-36-22-21-34-78(76)80)160-97(179)64-155-105(187)79(131)35-23-48-147-124(132)133/h15-22,30-34,36,62-63,66-73,79,81-96,100-101,154,178H,13-14,23-29,35,37-61,64-65,131H2,1-12H3,(H,146,156)(H,155,187)(H,157,188)(H,158,203)(H,159,204)(H,160,179)(H,161,185)(H,162,186)(H,163,184)(H,164,194)(H,165,196)(H,166,198)(H,167,197)(H,168,189)(H,169,190)(H,170,192)(H,171,191)(H,172,199)(H,173,195)(H,174,200)(H,175,193)(H,176,201)(H,177,202)(H,180,181)(H,182,183)(H,205,206)(H4,132,133,147)(H4,134,135,148)(H4,136,137,149)(H4,138,139,150)(H4,140,141,151)(H4,142,143,152)(H4,144,145,153)/t69-,70-,71-,72-,73-,79-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100-,101-/m0/s1

Standard InChI Key:  ORINMJLHKPGGJE-CJNHZXBUSA-N

Alternative Forms

1. Parent:

   

   ALA4530881

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2928.48

Molecular Weight (Monoisotopic): 2926.6202

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References

1. Zhang P, Ma J, Zhang Q, Jian S, Sun X, Liu B, Nie L, Liu M, Liang S, Zeng Y, Liu Z..  (2019)  Monosaccharide Analogues of Anticancer Peptide R-Lycosin-I: Role of Monosaccharide Conjugation in Complexation and the Potential of Lung Cancer Targeting and Therapy.,  62  (17): [PMID:31276399] [10.1021/acs.jmedchem.9b00634]

Source

Source(1):

• Scientific Literature