ID: ALA436904

Max Phase: Preclinical

Molecular Formula: C54H83FN6O16S2

Molecular Weight: 1155.42

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)NCCSSCCNC(=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/C54H83FN6O16S2/c1-29(2)48(75-46(67)27-42(64)47(53(71)72)35(8)52(69)70)50(73-10)43(65)26-41(63)34(7)40(62)15-11-32(5)49-33(6)18-20-54(77-49)19-17-31(4)44(76-54)16-12-30(3)36(9)60-74-28-45(66)57-21-23-78-79-24-22-58-51(68)37-13-14-38(55)39(25-37)59-61-56/h13-14,25,29-34,40,42-44,48-50,62,64-65H,11-12,15-24,26-28H2,1-10H3,(H,57,66)(H,58,68)(H,69,70)(H,71,72)/b47-35-,60-36-/t30-,31+,32+,33-,34-,40-,42+,43+,44-,48+,49-,50-,54+/m0/s1

Standard InChI Key:  QPXJXNMECJYHNR-VNIXLMGGSA-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: 1155.42

Molecular Weight (Monoisotopic): 1154.5291

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