2S,3S,4R,5R-5-6-amino-9H-purin-9-yl-N-12R,15R,18R,21R,24R,27R-12,15,18,21,24,27-hexakis3-guanidinopropyl-1-isoquinoline-5-sulfonamido-9,11,14,17,20,23,26,29-octaoxo-3,10,13,16,19,22,25,28-o ctaazatetratriacontan-34-yl-3,4-dihydroxytetrahydrofuran-2-carboxamide

ID: ALA413460

Chembl Id: CHEMBL413460

PubChem CID: 44417818

Max Phase: Preclinical

Molecular Formula: C69H116N34O14S

Molecular Weight: 1677.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)NC(=O)CCCCCNCCNS(=O)(=O)c1cccc2cnccc12

Standard InChI:  InChI=1S/C69H116N34O14S/c70-54-50-55(93-37-92-54)103(38-94-50)63-52(107)51(106)53(117-63)62(114)85-26-6-2-4-22-48(104)96-41(15-8-27-86-64(71)72)56(108)97-42(16-9-28-87-65(73)74)57(109)98-43(17-10-29-88-66(75)76)58(110)99-44(18-11-30-89-67(77)78)59(111)100-45(19-12-31-90-68(79)80)60(112)101-46(20-13-32-91-69(81)82)61(113)102-49(105)23-3-1-5-25-83-34-35-95-118(115,116)47-21-7-14-39-36-84-33-24-40(39)47/h7,14,21,24,33,36-38,41-46,51-53,63,83,95,106-107H,1-6,8-13,15-20,22-23,25-32,34-35H2,(H,85,114)(H,96,104)(H,97,108)(H,98,109)(H,99,110)(H,100,111)(H,101,112)(H2,70,92,93)(H4,71,72,86)(H4,73,74,87)(H4,75,76,88)(H4,77,78,89)(H4,79,80,90)(H4,81,82,91)(H,102,105,113)/t41-,42-,43-,44-,45-,46-,51+,52-,53+,63-/m1/s1

Standard InChI Key:  HHEIYNRCIWESMM-ZTZQGKIOSA-N

Alternative Forms

1. Parent:

   

   ALA413460

   (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-[6-[[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylideneamino)-1-[[(2R)-5-(diaminomethylidenea

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1677.98

Molecular Weight (Monoisotopic): 1676.9131

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References

1. Enkvist E, Lavogina D, Raidaru G, Vaasa A, Viil I, Lust M, Viht K, Uri A..  (2006)  Conjugation of adenosine and hexa-(D-arginine) leads to a nanomolar bisubstrate-analog inhibitor of basophilic protein kinases.,  49  (24): [PMID:17125267] [10.1021/jm0605942]

Source

Source(1):

• Scientific Literature