(2S,3S,4S,5R,6S)-6-(4-(2-(1-(39-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-34-oxo-3,6,9,12,15,18,21,24,27,30-decaoxa-33-azanonatriacontyl)-1H-1,2,3-triazol-4-yl)-1-((1r,4r)-4-(8-isopropyl-4-(4-(pyridin-2-yl)benzylamino)pyrazolo[1,5-a][1,3,5]triazin-2-ylamino)cyclohexylcarbamoyloxy)ethyl)-2-nitrophenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

ID: ALA4293563

Chembl Id: CHEMBL4293563

PubChem CID: 145986538

Max Phase: Preclinical

Molecular Formula: C75H104N14O24

Molecular Weight: 1585.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1cnn2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@H]3CC[C@H](NC(=O)OC(Cc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN5C(=O)C=CC5=O)nn4)c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c([N+](=O)[O-])c4)CC3)nc12

Standard InChI:  InChI=1S/C75H104N14O24/c1-51(2)58-49-79-88-70(58)82-73(83-74(88)78-48-52-10-12-53(13-11-52)59-8-5-6-22-76-59)80-55-15-17-56(18-16-55)81-75(98)112-62(54-14-19-61(60(46-54)89(99)100)111-72-68(95)66(93)67(94)69(113-72)71(96)97)47-57-50-86(85-84-57)25-27-102-29-31-104-33-35-106-37-39-108-41-43-110-45-44-109-42-40-107-38-36-105-34-32-103-30-28-101-26-23-77-63(90)9-4-3-7-24-87-64(91)20-21-65(87)92/h5-6,8,10-14,19-22,46,49-51,55-56,62,66-69,72,93-95H,3-4,7,9,15-18,23-45,47-48H2,1-2H3,(H,77,90)(H,81,98)(H,96,97)(H2,78,80,82,83)/t55-,56-,62?,66-,67-,68+,69-,72+/m0/s1

Standard InChI Key:  XPFOMQJNUGCPBJ-LTAGQTSOSA-N

Alternative Forms

1. Parent:

   

   ALA4293563

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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: 1585.73

Molecular Weight (Monoisotopic): 1584.7348

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References

1. Compain G, Oumata N, Clarhaut J, Péraudeau E, Renoux B, Galons H, Papot S..  (2018)  A β-glucuronidase-responsive albumin-binding prodrug for potential selective kinase inhibitor-based cancer chemotherapy.,  158  [PMID:30199702] [10.1016/j.ejmech.2018.08.100]

Source

Source(1):

• Scientific Literature