ID: ALA408120

Max Phase: Preclinical

Molecular Formula: C53H81FN6O16

Molecular Weight: 1077.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)/C(C)=N/OCC(=O)NCCCNC(=O)c3ccc(F)c(N=[N+]=[N-])c3)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C53H81FN6O16/c1-28(2)47(74-45(66)26-41(63)46(52(70)71)34(8)51(68)69)49(72-10)42(64)25-40(62)33(7)39(61)16-12-31(5)48-32(6)19-21-53(76-48)20-18-30(4)43(75-53)17-13-29(3)35(9)59-73-27-44(65)56-22-11-23-57-50(67)36-14-15-37(54)38(24-36)58-60-55/h14-15,24,28-33,39,41-43,47-49,61,63-64H,11-13,16-23,25-27H2,1-10H3,(H,56,65)(H,57,67)(H,68,69)(H,70,71)/b46-34-,59-35+/t29-,30+,31+,32-,33-,39-,41+,42+,43-,47+,48-,49-,53+/m0/s1

Standard InChI Key:  OEOCEZSDAQGMHT-WMLLFQIWSA-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: 1077.26

Molecular Weight (Monoisotopic): 1076.5693

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