5-((1-benzyl-1H-indol-3-yl)methylene)-1-(2-fluorophenyl)pyrimidine-2,4,6(1H,3H,5H)-trione

ID: ALA564184

Chembl Id: CHEMBL564184

PubChem CID: 1347421

Max Phase: Preclinical

Molecular Formula: C26H18FN3O3

Molecular Weight: 439.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C\c1cn(Cc2ccccc2)c2ccccc12

Standard InChI:  InChI=1S/C26H18FN3O3/c27-21-11-5-7-13-23(21)30-25(32)20(24(31)28-26(30)33)14-18-16-29(15-17-8-2-1-3-9-17)22-12-6-4-10-19(18)22/h1-14,16H,15H2,(H,28,31,33)/b20-14-

Standard InChI Key:  QBLFZFAXWOJNTL-ZHZULCJRSA-N

Alternative Forms

1. Parent:

   

   ALA564184

   5-((1-benzyl-1H-indol-3-yl)methylene)-1-(2-fluorophenyl)pyrimidine-2,4,6(1H,3H,5H)-trione

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: 439.45

Molecular Weight (Monoisotopic): 439.1332

AlogP: 4.50

#Rotatable Bonds: 4

Polar Surface Area: 71.41

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.70

CX Basic pKa: ┄

CX LogP: 4.85

CX LogD: 4.10

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -1.58

References

1. Hong TJ, Park H, Kim YJ, Jeong JH, Hahn JS..  (2009)  Identification of new Hsp90 inhibitors by structure-based virtual screening.,  19  (16): [PMID:19560353] [10.1016/j.bmcl.2009.06.040]

Source

Source(1):

• Scientific Literature