ID: ALA386131

Max Phase: Preclinical

Molecular Formula: C58H64N2O15S2

Molecular Weight: 1093.28

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)CCSSc4ccccn4)[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/C58H64N2O15S2/c1-33-39(72-52(67)46(73-53(68)54(4,5)27-29-76-77-42-26-18-19-28-59-42)44(36-20-12-9-13-21-36)60-50(65)37-22-14-10-15-23-37)31-58(69)49(74-51(66)38-24-16-11-17-25-38)47-56(8,40(63)30-41-57(47,32-70-41)75-35(3)62)48(64)45(71-34(2)61)43(33)55(58,6)7/h9-26,28,39-41,44-47,49,63,69H,27,29-32H2,1-8H3,(H,60,65)/t39-,40-,41+,44-,45+,46+,47-,49-,56+,57-,58+/m0/s1

Standard InChI Key:  MBEYWOPHTPPLEH-PIEJWSOOSA-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: 1093.28

Molecular Weight (Monoisotopic): 1092.3748

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