ID: ALA4464516

Max Phase: Preclinical

Molecular Formula: C62H67N3O20

Molecular Weight: 1174.22

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)O[C@H]1[C@H]2[C@@H]([C@@H](O)[C@@H](OC(=O)CCCCn3cc(COc4ccc5c(c4)Oc4cc(O)ccc4C54OC(=O)c5ccccc54)nn3)[C@H]3C[C@@H]4O[C@@H]4[C@H](OC(C)=O)[C@]23C)[C@@H]2[C@@H](O)[C@@H]3[C@H]([C@H](C)[C@H]4O[C@]45OC(=O)[C@@](C)(O)[C@]35C)[C@@]2(C)[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C62H67N3O20/c1-26-43-46(59(7)60(8,75)56(74)85-62(59)52(26)83-62)48(72)44-42-45(51(77-27(2)66)54(58(43,44)6)79-29(4)68)57(5)37(23-40-50(81-40)53(57)78-28(3)67)49(47(42)71)82-41(70)15-11-12-20-65-24-30(63-64-65)25-76-32-17-19-36-39(22-32)80-38-21-31(69)16-18-35(38)61(36)34-14-10-9-13-33(34)55(73)84-61/h9-10,13-14,16-19,21-22,24,26,37,40,42-54,69,71-72,75H,11-12,15,20,23,25H2,1-8H3/t26-,37+,40-,42-,43-,44+,45+,46-,47+,48+,49-,50-,51-,52+,53-,54-,57-,58+,59-,60+,61?,62-/m0/s1

Standard InChI Key:  VNWXJJTWLPAYNZ-HNBSIEJASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1174.22

Molecular Weight (Monoisotopic): 1173.4318

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. Du L, Risinger AL, Yee SS, Ola ARB, Zammiello CL, Cichewicz RH, Mooberry SL..  (2019)  Identification of C-6 as a New Site for Linker Conjugation to the Taccalonolide Microtubule Stabilizers.,  82  (3): [PMID:30799622] [10.1021/acs.jnatprod.8b01036]

Source

Source(1):

• Scientific Literature