ID: ALA2367923

Max Phase: Preclinical

Molecular Formula: C62H74N2O18S2

Molecular Weight: 1199.40

Molecule Type: Unknown

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)CCSSC[C@H](C)C(=O)N4CCC[C@@H]4C(=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/C62H74N2O18S2/c1-34(53(70)64-28-19-26-41(64)54(71)72)32-84-83-29-27-58(5,6)57(75)80-48(46(38-20-13-10-14-21-38)63-52(69)39-22-15-11-16-23-39)56(74)79-42-31-62(76)51(81-55(73)40-24-17-12-18-25-40)49-60(9,43(67)30-44-61(49,33-77-44)82-37(4)66)50(68)47(78-36(3)65)45(35(42)2)59(62,7)8/h10-18,20-25,34,41-44,46-49,51,67,76H,19,26-33H2,1-9H3,(H,63,69)(H,71,72)/t34-,41+,42-,43-,44+,46-,47+,48+,49-,51-,60+,61-,62+/m0/s1

Standard InChI Key:  CSRDYMVMTYVWGP-CSENJDOOSA-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: 1199.40

Molecular Weight (Monoisotopic): 1198.4378

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