ID: ALA414574

Max Phase: Preclinical

Molecular Formula: C61H68Cl2N2O15

Molecular Weight: 1140.12

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]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

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: 1140.12

Molecular Weight (Monoisotopic): 1138.3997

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