ID: ALA261583

Max Phase: Preclinical

Molecular Formula: C55H82F3N5O17

Molecular Weight: 1142.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C2(C(F)(F)F)N=N2)ccc1C(=O)NCCNC(=O)CO/N=C(/C)[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](OC)[C@H](OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O)C(C)C)O2

Standard InChI:  InChI=1S/C55H82F3N5O17/c1-28(2)47(78-45(69)26-40(66)46(52(73)74)34(8)51(71)72)49(76-11)41(67)25-39(65)33(7)38(64)16-12-31(5)48-32(6)19-21-53(80-48)20-18-30(4)42(79-53)17-13-29(3)35(9)61-77-27-44(68)59-22-23-60-50(70)37-15-14-36(24-43(37)75-10)54(62-63-54)55(56,57)58/h14-15,24,28-33,38,40-42,47-49,64,66-67H,12-13,16-23,25-27H2,1-11H3,(H,59,68)(H,60,70)(H,71,72)(H,73,74)/b46-34-,61-35-/t29-,30+,31+,32-,33-,38-,40+,41+,42-,47+,48-,49-,53+/m0/s1

Standard InChI Key:  NDTAHHLGUHLZPL-MHDKZYLSSA-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: 1142.27

Molecular Weight (Monoisotopic): 1141.5658

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. Sydnes MO, Kuse M, Kurono M, Shimomura A, Ohinata H, Takai A, Isobe M..  (2008)  Protein phosphatase inhibitory activity of tautomycin photoaffinity probes evaluated at femto-molar level.,  16  (4): [PMID:18061458] [10.1016/j.bmc.2007.11.034]

Source

Source(1):

• Scientific Literature