ID: ALA2147625

Max Phase: Preclinical

Molecular Formula: C26H16Br2N4O

Molecular Weight: 560.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Brc1ccc(-c2nc3cc(Oc4ccc5[nH]c(-c6ccc(Br)cc6)nc5c4)ccc3[nH]2)cc1

Standard InChI:  InChI=1S/C26H16Br2N4O/c27-17-5-1-15(2-6-17)25-29-21-11-9-19(13-23(21)31-25)33-20-10-12-22-24(14-20)32-26(30-22)16-3-7-18(28)8-4-16/h1-14H,(H,29,31)(H,30,32)

Standard InChI Key:  WZLXNUQCIZSPJQ-UHFFFAOYSA-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: 560.25

Molecular Weight (Monoisotopic): 557.9691

AlogP: 8.09

#Rotatable Bonds: 4

Polar Surface Area: 66.59

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.39

CX Basic pKa: 5.66

CX LogP: 7.63

CX LogD: 7.63

Aromatic Rings: 6

Heavy Atoms: 33

QED Weighted: 0.23

Np Likeness Score: -0.63

References

1. Wang XJ, Chu NY, Wang QH, Liu C, Jiang CG, Wang XY, Ikejima T, Cheng MS..  (2012)  Newly synthesized bis-benzimidazole derivatives exerting anti-tumor activity through induction of apoptosis and autophagy.,  22  (19): [PMID:22959518] [10.1016/j.bmcl.2012.06.102]

Source

Source(1):

• Scientific Literature