ID: ALA1242654

Max Phase: Preclinical

Molecular Formula: C30H50O9

Molecular Weight: 554.72

Molecule Type: Small molecule

Representations

Synonyms (1): Pladienolide E
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC[C@H](O)[C@](C)(O)[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(C)=O)CC[C@@H]1C

Standard InChI:  InChI=1S/C30H50O9/c1-8-24(33)30(7,36)28-23(38-28)16-18(2)10-9-11-19(3)27-20(4)12-13-25(37-21(5)31)29(6,35)15-14-22(32)17-26(34)39-27/h9-11,18,20,22-25,27-28,32-33,35-36H,8,12-17H2,1-7H3/b10-9+,19-11+/t18-,20+,22-,23-,24+,25+,27-,28+,29-,30+/m1/s1

Standard InChI Key:  GQCLFMWUJMNAJF-WCHPXACNSA-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: 554.72

Molecular Weight (Monoisotopic): 554.3455

AlogP: 3.36

#Rotatable Bonds: 9

Polar Surface Area: 146.05

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.95

CX Basic pKa:

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 0

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: 2.45

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