ID: ALA1242467

Max Phase: Preclinical

Molecular Formula: C30H48O8

Molecular Weight: 536.71

Molecule Type: Small molecule

Representations

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

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

Standard InChI:  InChI=1S/C30H48O8/c1-8-24(33)21(5)29-25(37-29)16-18(2)10-9-11-19(3)28-20(4)12-13-26(36-22(6)31)30(7,35)15-14-23(32)17-27(34)38-28/h9-11,18,20-21,23,25-26,28-29,32,35H,8,12-17H2,1-7H3/b10-9+,19-11+/t18-,20+,21-,23-,25-,26+,28-,29-,30-/m1/s1

Standard InChI Key:  VKZRXAOUJBHCJL-TXZJFZMISA-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: 536.71

Molecular Weight (Monoisotopic): 536.3349

AlogP: 4.45

#Rotatable Bonds: 9

Polar Surface Area: 122.66

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.98

CX Basic pKa:

CX LogP: 4.22

CX LogD: 4.22

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: 2.34

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