ID: ALA2203994

Max Phase: Preclinical

Molecular Formula: C60H68F6N6O9S

Molecular Weight: 1163.29

Molecule Type: Small molecule

Representations

Synonyms (1): Diazirinyl Archazolid A
Synonyms from Alternative Forms(1):

Canonical SMILES:  CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)/C(C)=C/C/C(C)=C/[C@@H](OC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](OC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)cs1

Standard InChI:  InChI=1S/C60H68F6N6O9S/c1-33(2)28-49(80-56(76)67-11)52-68-46(32-82-52)51-38(7)15-13-14-37(6)50(77-12)41(10)47(78-54(74)42-19-23-44(24-20-42)57(69-70-57)59(61,62)63)27-17-34(3)29-36(5)30-40(9)48(31-35(4)16-18-39(8)53(73)81-51)79-55(75)43-21-25-45(26-22-43)58(71-72-58)60(64,65)66/h13-15,17-27,29-33,38,40-41,47-51H,16,28H2,1-12H3,(H,67,76)/b15-13+,27-17+,34-29-,35-31+,36-30-,37-14+,39-18+/t38-,40-,41-,47+,48+,49-,50+,51-/m0/s1

Standard InChI Key:  LWBDRPQCWMXXHU-QRCPIWOLSA-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: 1163.29

Molecular Weight (Monoisotopic): 1162.4673

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. Persch E, Basile T, Bockelmann S, Huss M, Wieczorek H, Carlomagno T, Menche D..  (2012)  Synthesis and biological evaluation of a water-soluble derivative of the potent V-ATPase inhibitor archazolid.,  22  (24): [PMID:23122818] [10.1016/j.bmcl.2012.09.081]

Source

Source(1):

• Scientific Literature