ID: ALA2147623

Max Phase: Preclinical

Molecular Formula: C28H22N4O5

Molecular Weight: 494.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-c2nc3cc(Oc4ccc5[nH]c(-c6ccc(O)c(OC)c6)nc5c4)ccc3[nH]2)ccc1O

Standard InChI:  InChI=1S/C28H22N4O5/c1-35-25-11-15(3-9-23(25)33)27-29-19-7-5-17(13-21(19)31-27)37-18-6-8-20-22(14-18)32-28(30-20)16-4-10-24(34)26(12-16)36-2/h3-14,33-34H,1-2H3,(H,29,31)(H,30,32)

Standard InChI Key:  KJEFAVKZCNVELV-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: 494.51

Molecular Weight (Monoisotopic): 494.1590

AlogP: 5.99

#Rotatable Bonds: 6

Polar Surface Area: 125.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.33

CX Basic pKa: 5.68

CX LogP: 5.17

CX LogD: 5.16

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -0.23

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