S-nitrosoglutathione + dibutyryl cAMP

ID: ALA2447945

Chembl Id: CHEMBL2447945

PubChem CID: 73348085

Max Phase: Preclinical

Molecular Formula: C28H40N9O15PS

Molecular Weight: 805.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC.N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C18H24N5O8P.C10H16N4O7S/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14;11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24);5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t10-,14-,15-,18-;5-,6-/m10/s1

Standard InChI Key:  VWXRAEMTEXTLKE-NKZJRAIPSA-N

Alternative Forms

1. Parent:

   

   ALA2447945

   [(4aR,6R,7R,7aR)-6-[6-(butanoylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-yl] butanoate;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

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: 805.72

Molecular Weight (Monoisotopic): 805.2102

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. Unpublished dataset, 

Source

Source(1):

• Gene Expression Atlas Compounds