ID: ALA1240972

Max Phase: Preclinical

Molecular Formula: C40H68N2O9

Molecular Weight: 720.99

Molecule Type: Small molecule

Representations

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(=O)N2CCN(C3CCCCCC3)CC2)CC[C@@H]1C

Standard InChI:  InChI=1S/C40H68N2O9/c1-7-32(44)29(4)37-33(49-37)26-39(5,47)19-12-13-27(2)36-28(3)16-17-34(40(6,48)20-18-31(43)25-35(45)51-36)50-38(46)42-23-21-41(22-24-42)30-14-10-8-9-11-15-30/h12-13,19,28-34,36-37,43-44,47-48H,7-11,14-18,20-26H2,1-6H3/b19-12+,27-13+/t28-,29+,31+,32-,33+,34-,36+,37+,39-,40+/m0/s1

Standard InChI Key:  CIZANEHLUXUQLN-ITWDEHAESA-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: 720.99

Molecular Weight (Monoisotopic): 720.4925

AlogP: 5.27

#Rotatable Bonds: 10

Polar Surface Area: 152.53

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.84

CX Basic pKa: 8.29

CX LogP: 4.62

CX LogD: 3.67

Aromatic Rings: 0

Heavy Atoms: 51

QED Weighted: 0.10

Np Likeness Score: 1.47

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