3-(benzenesulfonyl)-4-{4-[(4-{[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-16-{[4-(4-{[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy}butoxy)-4-oxobutanoyl]oxy}-17-carboxy-15-hydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-en-10-yl]oxy}-4-oxobutanoyl)oxy]butoxy}-1,2,5-oxadiazol-2-ium-2-olate

ID: ALA3342220

PubChem CID: 118716341

Max Phase: Preclinical

Molecular Formula: C57H62N4O27S2

Molecular Weight: 1299.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C(OC(=O)CCC(=O)OCCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](OC(=O)CCC(=O)OCCCCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)[C@]4(C(=O)O)OC[C@]32[C@@H]14

Standard InChI:  InChI=1S/C57H62N4O27S2/c1-31(2)27-42(67)85-45-47-56-30-82-57(47,54(70)71)48(86-41(66)22-20-39(64)79-24-12-14-26-81-50-52(61(73)88-59-50)90(76,77)34-17-9-6-10-18-34)43(68)46(56)55(4)29-36(62)44(32(3)35(55)28-37(56)83-53(45)69)84-40(65)21-19-38(63)78-23-11-13-25-80-49-51(60(72)87-58-49)89(74,75)33-15-7-5-8-16-33/h5-10,15-18,27,35,37,43,45-48,68H,11-14,19-26,28-30H2,1-4H3,(H,70,71)/t35-,37+,43+,45+,46+,47+,48-,55-,56+,57+/m0/s1

Standard InChI Key:  COAJXUFYOBZQHN-DBTFCLFVSA-N

Molfile:  

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M  CHG  4  16   1  19  -1  83   1  86  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3342220

   ---

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

Calculated Properties

Molecular Weight: 1299.26

Molecular Weight (Monoisotopic): 1298.3043

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. Tang W, Xie J, Xu S, Lv H, Lin M, Yuan S, Bai J, Hou Q, Yu S..  (2014)  Novel nitric oxide-releasing derivatives of brusatol as anti-inflammatory agents: design, synthesis, biological evaluation, and nitric oxide release studies.,  57  (18): [PMID:25179783] [10.1021/jm5007534]

Source

Source(1):

• Scientific Literature