ID: ALA3335250

Max Phase: Preclinical

Molecular Formula: C15H11Br2N3O2

Molecular Weight: 425.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(Br)c(Br)c(/C=N/c2ccc3[nH]cnc3c2)c1O

Standard InChI:  InChI=1S/C15H11Br2N3O2/c1-22-13-5-10(16)14(17)9(15(13)21)6-18-8-2-3-11-12(4-8)20-7-19-11/h2-7,21H,1H3,(H,19,20)/b18-6+

Standard InChI Key:  RJDLPECNZOYIMY-NGYBGAFCSA-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: 425.08

Molecular Weight (Monoisotopic): 422.9218

AlogP: 4.55

#Rotatable Bonds: 3

Polar Surface Area: 70.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.33

CX Basic pKa: 5.60

CX LogP: 4.21

CX LogD: 4.16

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: -0.76

References

1. Shim HJ, Yang HR, Kim HIe, Kang SA, No KT, Jung YH, Lee ST..  (2014)  Discovery of (E)-5-(benzylideneamino)-1H-benzo[d]imidazol-2(3H)-one derivatives as inhibitors for PTK6.,  24  (19): [PMID:25205190] [10.1016/j.bmcl.2014.08.036]

Source

Source(1):

• Scientific Literature