ID: ALA4076344

Max Phase: Preclinical

Molecular Formula: C19H18ClN3O5

Molecular Weight: 403.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1Cc2cc(Nc3cc(OC4CCOCC4)c([N+](=O)[O-])cc3Cl)ccc2N1

Standard InChI:  InChI=1S/C19H18ClN3O5/c20-14-9-17(23(25)26)18(28-13-3-5-27-6-4-13)10-16(14)21-12-1-2-15-11(7-12)8-19(24)22-15/h1-2,7,9-10,13,21H,3-6,8H2,(H,22,24)

Standard InChI Key:  HYVGIYUMYNDTLT-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: 403.82

Molecular Weight (Monoisotopic): 403.0935

AlogP: 4.04

#Rotatable Bonds: 5

Polar Surface Area: 102.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.44

CX Basic pKa:

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -1.09

References

1. Yasui T, Yamamoto T, Sakai N, Asano K, Takai T, Yoshitomi Y, Davis M, Takagi T, Sakamoto K, Sogabe S, Kamada Y, Lane W, Snell G, Iwata M, Goto M, Inooka H, Sakamoto JI, Nakada Y, Imaeda Y..  (2017)  Discovery of a novel B-cell lymphoma 6 (BCL6)-corepressor interaction inhibitor by utilizing structure-based drug design.,  25  (17): [PMID:28760529] [10.1016/j.bmc.2017.07.037]

2. Ai Y, Hwang L, MacKerell AD, Melnick A, Xue F..  (2021)  Progress toward B-Cell Lymphoma 6 BTB Domain Inhibitors for the Treatment of Diffuse Large B-Cell Lymphoma and Beyond.,  64  (8.0): [PMID:33844535] [10.1021/acs.jmedchem.0c01686]

Source

Source(1):

• Scientific Literature