1-hydroxy-15-(1-hydroxy-2-phenyl-2-phenylcarboxamidoethylcarbonyloxy)-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yloxymethyl 4-[4-di(2-chloroethyl)aminophenyl]buta

ID: ALA216691

PubChem CID: 44379715

Max Phase: Preclinical

Molecular Formula: C62H70Cl2N2O16

Molecular Weight: 1170.15

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)CCCc1ccc(N(CCCl)CCCl)cc1

Standard InChI:  InChI=1S/C62H70Cl2N2O16/c1-37-45(80-58(74)51(70)50(41-18-10-7-11-19-41)65-56(72)42-20-12-8-13-21-42)34-62(75)55(81-57(73)43-22-14-9-15-23-43)53-60(6,54(71)52(79-38(2)67)49(37)59(62,4)5)46(33-47-61(53,35-76-47)82-39(3)68)77-36-78-48(69)24-16-17-40-25-27-44(28-26-40)66(31-29-63)32-30-64/h7-15,18-23,25-28,45-47,50-53,55,70,75H,16-17,24,29-36H2,1-6H3,(H,65,72)/t45-,46-,47+,50-,51+,52+,53?,55-,60+,61-,62+/m0/s1

Standard InChI Key:  ZQWBNQBOFOQEGM-MKEVXUACSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA216691

   [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxymethoxy]-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-

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: 1170.15

Molecular Weight (Monoisotopic): 1168.4102

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