ID: ALA1242374

Max Phase: Preclinical

Molecular Formula: C28H48O8

Molecular Weight: 512.68

Molecule Type: Small molecule

Representations

Synonyms (1): Pladienolide F
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](O)CC[C@@H]1C

Standard InChI:  InChI=1S/C28H48O8/c1-7-21(30)19(4)26-22(35-26)16-27(5,33)13-8-9-17(2)25-18(3)10-11-23(31)28(6,34)14-12-20(29)15-24(32)36-25/h8-9,13,18-23,25-26,29-31,33-34H,7,10-12,14-16H2,1-6H3/b13-8+,17-9+/t18-,19+,20+,21-,22+,23-,25+,26+,27-,28+/m0/s1

Standard InChI Key:  WMKIZJXZYGEZGV-BLMDLEJQSA-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: 512.68

Molecular Weight (Monoisotopic): 512.3349

AlogP: 2.79

#Rotatable Bonds: 8

Polar Surface Area: 139.98

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.63

CX Basic pKa:

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 0

Heavy Atoms: 36

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