ID: ALA406538

Max Phase: Preclinical

Molecular Formula: C31H26Br2F3N5O

Molecular Weight: 701.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCc1c(C(c2[nH]c3cc(Br)ccc3c2CCNC(=O)C(F)(F)F)c2c[nH]c3ccccc23)[nH]c2cc(Br)ccc12

Standard InChI:  InChI=1S/C31H26Br2F3N5O/c32-16-5-7-19-21(9-11-37)28(40-25(19)13-16)27(23-15-39-24-4-2-1-3-18(23)24)29-22(10-12-38-30(42)31(34,35)36)20-8-6-17(33)14-26(20)41-29/h1-8,13-15,27,39-41H,9-12,37H2,(H,38,42)

Standard InChI Key:  YZRDPNPPJTVMET-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: 701.39

Molecular Weight (Monoisotopic): 699.0456

AlogP: 7.56

#Rotatable Bonds: 8

Polar Surface Area: 102.49

Molecular Species: BASE

HBA: 2

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.98

CX Basic pKa: 9.87

CX LogP: 5.87

CX LogD: 5.25

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.11

Np Likeness Score: -0.14

References

1. Pouilhès A, Kouklovsky C, Langlois Y, Baltaze JP, Vispé S, Annereau JP, Barret JM, Kruczynski A, Bailly C..  (2008)  Synthesis and biological evaluation of bengacarboline derivatives.,  18  (3): [PMID:18083028] [10.1016/j.bmcl.2007.11.113]

Source

Source(1):

• Scientific Literature