ID: ALA2147621

Max Phase: Preclinical

Molecular Formula: C30H26N4O5

Molecular Weight: 522.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)cc(-c2nc3cc(Oc4ccc5[nH]c(-c6cc(OC)cc(OC)c6)nc5c4)ccc3[nH]2)c1

Standard InChI:  InChI=1S/C30H26N4O5/c1-35-21-9-17(10-22(13-21)36-2)29-31-25-7-5-19(15-27(25)33-29)39-20-6-8-26-28(16-20)34-30(32-26)18-11-23(37-3)14-24(12-18)38-4/h5-16H,1-4H3,(H,31,33)(H,32,34)

Standard InChI Key:  RSZGFVLSLMWEAL-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: 522.56

Molecular Weight (Monoisotopic): 522.1903

AlogP: 6.60

#Rotatable Bonds: 8

Polar Surface Area: 103.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.28

CX Basic pKa: 5.57

CX LogP: 5.46

CX LogD: 5.46

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -0.40

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