(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-9-({[bis({2-[(4-{4-[bis(2-chloroethyl)amino]phenyl}butanoyl)oxy]ethyl})carbamoyl]oxy}methoxy)-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

ID: ALA216539

PubChem CID: 44379488

Max Phase: Preclinical

Molecular Formula: C81H96Cl4N4O20

Molecular Weight: 1587.48

Molecule Type: Small molecule

Names and Identifiers

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

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA216539

   [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-[bis[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]ethyl]carbamoyloxymethoxy]-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03

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

Calculated 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