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-yl 4-[4-di(2-chloroethyl)aminophenyl]butanoate

ID: ALA414574

PubChem CID: 44379448

Max Phase: Preclinical

Molecular Formula: C61H68Cl2N2O15

Molecular Weight: 1140.12

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]2OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1

Standard InChI:  InChI=1S/C61H68Cl2N2O15/c1-36-44(77-57(73)50(69)49(40-18-10-7-11-19-40)64-55(71)41-20-12-8-13-21-41)34-61(74)54(79-56(72)42-22-14-9-15-23-42)52-59(6,53(70)51(76-37(2)66)48(36)58(61,4)5)45(33-46-60(52,35-75-46)80-38(3)67)78-47(68)24-16-17-39-25-27-43(28-26-39)65(31-29-62)32-30-63/h7-15,18-23,25-28,44-46,49-52,54,69,74H,16-17,24,29-35H2,1-6H3,(H,64,71)/t44-,45-,46+,49-,50+,51+,52?,54-,59+,60-,61+/m0/s1

Standard InChI Key:  XNTVSBUAIRRCRE-WDSMZVQZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA414574

   [(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]butanoyloxy]-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] ben

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: 1140.12

Molecular Weight (Monoisotopic): 1138.3997

AlogP: ┄

#Rotatable Bonds: ┄

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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: ┄

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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