ID: ALA2203993

Max Phase: Preclinical

Molecular Formula: C51H74N2O15P2S

Molecular Weight: 1049.17

Molecule Type: Small molecule

Representations

Synonyms (1): Phosphonate archazolid B
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=CCOP(=O)(O)CC(=O)O[C@@H]1/C=C/C(C)=C\C(C)=C/[C@H](C)[C@H](OC(=O)CP(=O)(O)OCC=C)/C=C(\C)C/C=C/C(=O)O[C@H](c2csc([C@H](CC(C)C)OC(=O)NC)n2)[C@@H](C)/C=C/C=C(\C)[C@@H](OC)[C@H]1C

Standard InChI:  InChI=1S/C51H74N2O15P2S/c1-14-24-63-69(58,59)30-46(55)65-42-23-22-35(6)27-36(7)28-39(10)43(66-47(56)31-70(60,61)64-25-15-2)29-34(5)18-16-21-45(54)68-49(38(9)20-17-19-37(8)48(62-13)40(42)11)41-32-71-50(53-41)44(26-33(3)4)67-51(57)52-12/h14-17,19-23,27-29,32-33,38-40,42-44,48-49H,1-2,18,24-26,30-31H2,3-13H3,(H,52,57)(H,58,59)(H,60,61)/b20-17+,21-16+,23-22+,34-29+,35-27-,36-28-,37-19+/t38-,39-,40-,42+,43+,44-,48+,49-/m0/s1

Standard InChI Key:  KJXANGWEPCSRIE-WMWMDMSCSA-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: 1049.17

Molecular Weight (Monoisotopic): 1048.4285

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