(2S,3S,4S,5R,6S)-6-(4-((3R,4S,7S,10S)-4-sec-butyl-15-(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)-3-(2-((S)-2-((1R,2R)-3-((1S,2R)-1-hydroxy-1-phenylpropan-2-ylamino)-1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl)-2-oxoethyl)-7,10-diisopropyl-5,11-dimethyl-6,9,12-trioxo-2,13-dioxa-5,8,11-triazapentadecan-14-yl)-2-nitrophenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

ID: ALA4591313

PubChem CID: 155568348

Max Phase: Preclinical

Molecular Formula: C88H139N11O31

Molecular Weight: 1847.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OC(Cc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN2C(=O)C=CC2=O)nn1)c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1)C(C)C

Standard InChI:  InChI=1S/C88H139N11O31/c1-13-59(6)76(69(116-11)55-73(103)97-31-20-23-65(97)81(117-12)60(7)83(108)90-61(8)77(104)62-21-16-14-17-22-62)94(9)85(110)74(57(2)3)91-84(109)75(58(4)5)95(10)88(113)129-68(63-25-26-67(66(53-63)99(114)115)128-87-80(107)78(105)79(106)82(130-87)86(111)112)54-64-56-96(93-92-64)32-34-119-36-38-121-40-42-123-44-46-125-48-50-127-52-51-126-49-47-124-45-43-122-41-39-120-37-35-118-33-29-89-70(100)24-18-15-19-30-98-71(101)27-28-72(98)102/h14,16-17,21-22,25-28,53,56-61,65,68-69,74-82,87,104-107H,13,15,18-20,23-24,29-52,54-55H2,1-12H3,(H,89,100)(H,90,108)(H,91,109)(H,111,112)/t59-,60+,61+,65-,68?,69+,74-,75-,76-,77+,78-,79-,80+,81+,82-,87+/m0/s1

Standard InChI Key:  QSGAUXGPGCBVHY-UJEGRBAGSA-N

Molfile:  

 
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M  CHG  2  14   1  15  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4591313

   ---

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: 1847.13

Molecular Weight (Monoisotopic): 1845.9638

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. Renoux B, Fangous L, Hötten C, Péraudeau E, Eddhif B, Poinot P, Clarhaut J, Papot S..  (2018)  A β-glucuronidase-responsive albumin-binding prodrug programmed for the double release of monomethyl auristatin E.,  9  (12): [PMID:30746064] [10.1039/C8MD00466H]

Source

Source(1):

• Scientific Literature