ID: ALA1240974

Max Phase: Preclinical

Molecular Formula: C58H87F3N8O12S

Molecular Weight: 1177.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](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(=O)NCCCC[C@H](NC(=O)c2ccc(C3(C(F)(F)F)N=N3)cc2)C(=O)N(C)CCN(C)C(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)CC[C@@H]1C

Standard InChI:  InChI=1S/C58H87F3N8O12S/c1-9-43(71)37(5)51-44(79-51)31-34(2)15-14-16-35(3)50-36(4)20-25-46(56(6,78)27-26-40(70)32-48(73)81-50)80-55(77)62-28-13-12-17-41(63-52(74)38-21-23-39(24-22-38)57(66-67-57)58(59,60)61)53(75)69(8)30-29-68(7)47(72)19-11-10-18-45-49-42(33-82-45)64-54(76)65-49/h14-16,21-24,34,36-37,40-46,49-51,70-71,78H,9-13,17-20,25-33H2,1-8H3,(H,62,77)(H,63,74)(H2,64,65,76)/b15-14+,35-16+/t34-,36+,37-,40-,41+,42-,43+,44-,45-,46+,49-,50-,51-,56-/m1/s1

Standard InChI Key:  VFRRNIZSHOFSHA-UHLJOFGKSA-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: 1177.44

Molecular Weight (Monoisotopic): 1176.6116

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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