ID: ALA2147624

Max Phase: Preclinical

Molecular Formula: C26H18N4O

Molecular Weight: 402.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(-c2nc3cc(Oc4ccc5[nH]c(-c6ccccc6)nc5c4)ccc3[nH]2)cc1

Standard InChI:  InChI=1S/C26H18N4O/c1-3-7-17(8-4-1)25-27-21-13-11-19(15-23(21)29-25)31-20-12-14-22-24(16-20)30-26(28-22)18-9-5-2-6-10-18/h1-16H,(H,27,29)(H,28,30)

Standard InChI Key:  WKXRIOWEJGUTQK-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: 402.46

Molecular Weight (Monoisotopic): 402.1481

AlogP: 6.57

#Rotatable Bonds: 4

Polar Surface Area: 66.59

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.40

CX Basic pKa: 5.67

CX LogP: 6.10

CX LogD: 6.09

Aromatic Rings: 6

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -0.60

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