Bisdionin C

ID: ALA1738791

Chembl Id: CHEMBL1738791

Cas Number: 74857-22-0

PubChem CID: 5025063

Max Phase: Preclinical

Molecular Formula: C17H20N8O4

Molecular Weight: 400.40

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Bisdionin C | Bisdionin C|74857-22-0|WT3HN8U2ZZ|UNII-WT3HN8U2ZZ|1-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]-3,7-dimethylpurine-2,6-dione|Pentoxifylline impurity K [EP]|1,1'-Trimethylenedi-theobromine|1,1'-Propane-1,3-Diylbis(3,7-Dimethyl-3,7-Dihydro-1h-Purine-2,6-Dione)|1,1-(Propane-1,3-diyl)bis(3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione)|1H-Purine-2,6-dione, 1,1'-(1,3-propanediyl)bis(3,7-dihydro-3,7-dimethyl-|BisdioninC|2ybt|DW0|CHEMBL1738791|SCHEMBL10018600|BDBM81508|AKOS037643563|AS-1690Show More⌵

Canonical SMILES:  Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C

Standard InChI:  InChI=1S/C17H20N8O4/c1-20-8-18-12-10(20)14(26)24(16(28)22(12)3)6-5-7-25-15(27)11-13(19-9-21(11)2)23(4)17(25)29/h8-9H,5-7H2,1-4H3

Standard InChI Key:  KEPIKAFUZRKZMT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1738791

   BISDIONIN C

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: 400.40

Molecular Weight (Monoisotopic): 400.1608

AlogP: -1.73

#Rotatable Bonds: 4

Polar Surface Area: 123.64

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -1.20

CX LogD: -1.20

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -0.76

References

1. Schüttelkopf AW, Andersen OA, Rao FV, Allwood M, Rush CL, Eggleston IM, van Aalten DM..  (2011)  Bisdionin C-a rationally designed, submicromolar inhibitor of family 18 chitinases.,  2  (6): [PMID:24900325] [10.1021/ml200008b]

Source

Source(1):

• Scientific Literature