ID: ALA2236110

Max Phase: Preclinical

Molecular Formula: C43H44N4O7

Molecular Weight: 728.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCOCCOCCOCCOCc3ccc(-c4cc(=O)c5c(ccc6ccccc65)o4)cc3)cc2)cc1

Standard InChI:  InChI=1S/C43H44N4O7/c1-47(2)37-18-16-36(17-19-37)46-45-35-14-11-34(12-15-35)43(49)44-21-22-50-23-24-51-25-26-52-27-28-53-30-31-7-9-33(10-8-31)41-29-39(48)42-38-6-4-3-5-32(38)13-20-40(42)54-41/h3-20,29H,21-28,30H2,1-2H3,(H,44,49)/b46-45+

Standard InChI Key:  KYXATDXLEUXMDN-XVIFHXHVSA-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: 728.85

Molecular Weight (Monoisotopic): 728.3210

AlogP: 8.09

#Rotatable Bonds: 19

Polar Surface Area: 124.19

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 3.58

CX LogP: 7.08

CX LogD: 7.08

Aromatic Rings: 6

Heavy Atoms: 54

QED Weighted: 0.05

Np Likeness Score: -0.49

References

1. Wang Y, Yang D, Chang A, Chan WK, Zhao B, Denison MS, Xue L.  (2012)  Synthesis of a ligandquencher conjugate for the ligand binding study of the aryl hydrocarbon receptor using a FRET assay,  21  (6): [10.1007/s00044-011-9575-7]

Source

Source(1):

• Scientific Literature