ID: ALA405495

Max Phase: Preclinical

Molecular Formula: C63H76N4O21S2

Molecular Weight: 1289.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)C(C)(C)CCSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

Standard InChI:  InChI=1S/C63H76N4O21S2/c1-33-41(29-63(82)52(87-56(79)38-22-16-11-17-23-38)50-61(8,42(70)28-43-62(50,32-83-43)88-35(3)69)51(74)48(84-34(2)68)46(33)60(63,6)7)85-57(80)49(47(36-18-12-9-13-19-36)67-53(75)37-20-14-10-15-21-37)86-58(81)59(4,5)26-27-89-90-31-40(54(76)65-30-45(72)73)66-44(71)25-24-39(64)55(77)78/h9-23,39-43,47-50,52,70,82H,24-32,64H2,1-8H3,(H,65,76)(H,66,71)(H,67,75)(H,72,73)(H,77,78)/t39?,40?,41-,42-,43+,47-,48+,49+,50-,52-,61+,62-,63+/m0/s1

Standard InChI Key:  LXCUEOWIENYOAO-VCCXNYSYSA-N

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

Properties

Molecular Weight: 1289.44

Molecular Weight (Monoisotopic): 1288.4443

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. Vrudhula VM, MacMaster JF, Li Z, Kerr DE, Senter PD..  (2002)  Reductively activated disulfide prodrugs of paclitaxel.,  12  (24): [PMID:12443783] [10.1016/s0960-894x(02)00784-9]

2. Ganesh T..  (2007)  Improved biochemical strategies for targeted delivery of taxoids.,  15  (11): [PMID:17419065] [10.1016/j.bmc.2007.03.041]

Source

Source(1):

• Scientific Literature