ID: ALA2147626

Max Phase: Preclinical

Molecular Formula: C26H14Cl4N4O

Molecular Weight: 540.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(-c2nc3cc(Oc4ccc5[nH]c(-c6ccc(Cl)cc6Cl)nc5c4)ccc3[nH]2)c(Cl)c1

Standard InChI:  InChI=1S/C26H14Cl4N4O/c27-13-1-5-17(19(29)9-13)25-31-21-7-3-15(11-23(21)33-25)35-16-4-8-22-24(12-16)34-26(32-22)18-6-2-14(28)10-20(18)30/h1-12H,(H,31,33)(H,32,34)

Standard InChI Key:  RNJVJNBJYKXLQO-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: 540.24

Molecular Weight (Monoisotopic): 537.9922

AlogP: 9.18

#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: 11.13

CX Basic pKa: 5.45

CX LogP: 8.51

CX LogD: 8.51

Aromatic Rings: 6

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -0.76

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