ID: ALA1242564

Max Phase: Preclinical

Molecular Formula: C30H50O9

Molecular Weight: 554.72

Molecule Type: Small molecule

Representations

Synonyms (1): Pladienolides D
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/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/c1-8-23(33)20(4)28-24(38-28)17-29(6,35)14-9-10-18(2)27-19(3)11-12-25(37-21(5)31)30(7,36)15-13-22(32)16-26(34)39-27/h9-10,14,19-20,22-25,27-28,32-33,35-36H,8,11-13,15-17H2,1-7H3/b14-9+,18-10+/t19-,20+,22+,23-,24+,25-,27+,28+,29-,30+/m0/s1

Standard InChI Key:  XNQFVAOONHSTGY-ZRQGREGYSA-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: 13.85

CX Basic pKa:

CX LogP: 2.41

CX LogD: 2.41

Aromatic Rings: 0

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: 2.50

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