Bisdionin D

ID: ALA2058173

Chembl Id: CHEMBL2058173

PubChem CID: 15604299

Max Phase: Preclinical

Molecular Formula: C18H22N8O4

Molecular Weight: 414.43

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Bisdionin D | CHEMBL2058173|Bisdionin D|SCHEMBL16120988|BDBM50388142

Canonical SMILES:  Cn1cnc2c1c(=O)n(CCCCn1c(=O)c3c(ncn3C)n(C)c1=O)c(=O)n2C

Standard InChI:  InChI=1S/C18H22N8O4/c1-21-9-19-13-11(21)15(27)25(17(29)23(13)3)7-5-6-8-26-16(28)12-14(20-10-22(12)2)24(4)18(26)30/h9-10H,5-8H2,1-4H3

Standard InChI Key:  PXFLHKVXISJBOA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2058173

   BISDIONIN D

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: 414.43

Molecular Weight (Monoisotopic): 414.1764

AlogP: -1.34

#Rotatable Bonds: 5

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: -0.69

CX LogD: -0.69

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -0.74

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