ID: ALA216539

Max Phase: Preclinical

Molecular Formula: C81H96Cl4N4O20

Molecular Weight: 1587.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2OCOC(=O)N(CCOC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)CCOC(=O)CCCc1ccc(N(CCCl)CCCl)cc1

Standard InChI:  InChI=1S/C81H96Cl4N4O20/c1-52-62(107-76(98)69(94)68(57-20-10-7-11-21-57)86-74(96)58-22-12-8-13-23-58)49-81(100)73(108-75(97)59-24-14-9-15-25-59)71-79(6,72(95)70(106-53(2)90)67(52)78(81,4)5)63(48-64-80(71,50-103-64)109-54(3)91)104-51-105-77(99)89(44-46-101-65(92)26-16-18-55-28-32-60(33-29-55)87(40-36-82)41-37-83)45-47-102-66(93)27-17-19-56-30-34-61(35-31-56)88(42-38-84)43-39-85/h7-15,20-25,28-35,62-64,68-71,73,94,100H,16-19,26-27,36-51H2,1-6H3,(H,86,96)/t62-,63-,64+,68-,69+,70+,71?,73-,79+,80-,81+/m0/s1

Standard InChI Key:  ZSZDIMPGXDIRMV-JUCXYYALSA-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: 1587.48

Molecular Weight (Monoisotopic): 1584.5372

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. Wittman MD, Kadow JF, Vyas DM, Lee FL, Rose WC, Long BH, Fairchild C, Johnston K..  (2001)  Synthesis and antitumor activity of novel paclitaxel-chlorambucil hybrids.,  11  (6): [PMID:11277526] [10.1016/s0960-894x(01)00067-1]

Source

Source(1):

• Scientific Literature