ID: ALA216691

Max Phase: Preclinical

Molecular Formula: C62H70Cl2N2O16

Molecular Weight: 1170.15

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)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

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: 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