Bisdionin E

ID: ALA2058174

Chembl Id: CHEMBL2058174

PubChem CID: 15604300

Max Phase: Preclinical

Molecular Formula: C19H24N8O4

Molecular Weight: 428.45

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Bisdionin E | CHEMBL2058174|Bisdionin E|BDBM50388143

Canonical SMILES:  Cn1cnc2c1c(=O)n(CCCCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C

Standard InChI:  InChI=1S/C19H24N8O4/c1-22-10-20-14-12(22)16(28)26(18(30)24(14)3)8-6-5-7-9-27-17(29)13-15(21-11-23(13)2)25(4)19(27)31/h10-11H,5-9H2,1-4H3

Standard InChI Key:  YJGXPSISVGOKLP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2058174

   BISDIONIN E

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: 428.45

Molecular Weight (Monoisotopic): 428.1921

AlogP: -0.95

#Rotatable Bonds: 6

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: -0.24

CX LogD: -0.24

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -0.68

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