ID: ALA1242284

Max Phase: Preclinical

Molecular Formula: C31H53NO8

Molecular Weight: 567.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC(=O)O[C@H]1CC[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)C[C@H]2O[C@@H]2[C@H](C)[C@@H](O)CC)OC(=O)C[C@H](O)CC[C@@]1(C)O

Standard InChI:  InChI=1S/C31H53NO8/c1-8-24(34)22(6)29-25(38-29)17-19(3)11-10-12-20(4)28-21(5)13-14-26(39-30(36)32-9-2)31(7,37)16-15-23(33)18-27(35)40-28/h10-12,19,21-26,28-29,33-34,37H,8-9,13-18H2,1-7H3,(H,32,36)/b11-10+,20-12+/t19-,21+,22-,23-,24+,25-,26+,28-,29-,31-/m1/s1

Standard InChI Key:  CZBSTJJIOXFNLS-GMTUZNRTSA-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: 567.76

Molecular Weight (Monoisotopic): 567.3771

AlogP: 4.43

#Rotatable Bonds: 10

Polar Surface Area: 137.85

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.93

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: 2.20

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