ID: ALA3393165

Max Phase: Preclinical

Molecular Formula: C13H11BrN2O2

Molecular Weight: 307.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCNC(=O)/C(C#N)=C/c1ccc(O)c(Br)c1

Standard InChI:  InChI=1S/C13H11BrN2O2/c1-2-5-16-13(18)10(8-15)6-9-3-4-12(17)11(14)7-9/h2-4,6-7,17H,1,5H2,(H,16,18)/b10-6+

Standard InChI Key:  PRDLQYUBEYSDKL-UXBLZVDNSA-N

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

Properties

Molecular Weight: 307.15

Molecular Weight (Monoisotopic): 306.0004

AlogP: 2.36

#Rotatable Bonds: 4

Polar Surface Area: 73.12

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.05

CX Basic pKa:

CX LogP: 2.56

CX LogD: 2.06

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.51

Np Likeness Score: -0.67

References

1. Hoeger B, Diether M, Ballester PJ, Köhn M..  (2014)  Biochemical evaluation of virtual screening methods reveals a cell-active inhibitor of the cancer-promoting phosphatases of regenerating liver.,  88  [PMID:25159123] [10.1016/j.ejmech.2014.08.060]

Source

Source(1):

• Scientific Literature