ID: ALA1240973

Max Phase: Preclinical

Molecular Formula: C51H79BF2N4O11

Molecular Weight: 973.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)NCCOCCOCCNC(=O)CCCCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)CC[C@@H]1C

Standard InChI:  InChI=1S/C51H79BF2N4O11/c1-9-43(60)38(7)49-44(67-49)29-33(2)13-12-14-34(3)48-35(4)17-20-45(51(8,64)22-21-41(59)32-47(62)69-48)68-50(63)56-24-26-66-28-27-65-25-23-55-46(61)16-11-10-15-39-18-19-40-31-42-36(5)30-37(6)57(42)52(53,54)58(39)40/h12-14,18-19,30-31,33,35,38,41,43-45,48-49,59-60,64H,9-11,15-17,20-29,32H2,1-8H3,(H,55,61)(H,56,63)/b13-12+,34-14+/t33-,35+,38-,41-,43+,44-,45+,48-,49-,51-/m1/s1

Standard InChI Key:  TXKOBDKSOBOGPS-YOVBBAPFSA-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: 973.02

Molecular Weight (Monoisotopic): 972.5806

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. Kotake Y, Sagane K, Owa T, Mimori-Kiyosue Y, Shimizu H, Uesugi M, Ishihama Y, Iwata M, Mizui Y..  (2007)  Splicing factor SF3b as a target of the antitumor natural product pladienolide.,  3  (9): [PMID:17643112] [10.1038/nchembio.2007.16]

Source

Source(1):

• Scientific Literature