SID24823662

ID: ALA1447668

Chembl Id: CHEMBL1447668

PubChem CID: 6237457

Max Phase: Preclinical

Molecular Formula: C16H14BrN3O7

Molecular Weight: 440.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)COc1ccc(Br)cc1/C=C/c1nc(O)nc(O)c1[N+](=O)[O-]

Standard InChI:  InChI=1S/C16H14BrN3O7/c1-2-26-13(21)8-27-12-6-4-10(17)7-9(12)3-5-11-14(20(24)25)15(22)19-16(23)18-11/h3-7H,2,8H2,1H3,(H2,18,19,22,23)/b5-3+

Standard InChI Key:  GKTPRSDDXINVGQ-HWKANZROSA-N

Alternative Forms

1. Parent:

   

   ALA1447668

   ethyl {4-bromo-2-[(E)-2-(5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)vinyl]phenoxy}acetate

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: 440.21

Molecular Weight (Monoisotopic): 439.0015

AlogP: 2.67

#Rotatable Bonds: 7

Polar Surface Area: 144.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.14

CX Basic pKa: ┄

CX LogP: 3.82

CX LogD: 3.81

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.38

Np Likeness Score: -1.06

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays