ID: ALA4591313

Max Phase: Preclinical

Molecular Formula: C88H139N11O31

Molecular Weight: 1847.13

Molecule Type: Unknown

Representations

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

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

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