ID: ALA4077392

Max Phase: Preclinical

Molecular Formula: C18H15ClN6O

Molecular Weight: 366.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1Cc2cc(Nc3nc(NCc4cccnc4)ncc3Cl)ccc2N1

Standard InChI:  InChI=1S/C18H15ClN6O/c19-14-10-22-18(21-9-11-2-1-5-20-8-11)25-17(14)23-13-3-4-15-12(6-13)7-16(26)24-15/h1-6,8,10H,7,9H2,(H,24,26)(H2,21,22,23,25)

Standard InChI Key:  MUSYPBPUEKXCSS-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: 366.81

Molecular Weight (Monoisotopic): 366.0996

AlogP: 3.38

#Rotatable Bonds: 5

Polar Surface Area: 91.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.41

CX Basic pKa: 5.30

CX LogP: 2.45

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -1.71

References

1. Kamada Y, Sakai N, Sogabe S, Ida K, Oki H, Sakamoto K, Lane W, Snell G, Iida M, Imaeda Y, Sakamoto J, Matsui J..  (2017)  Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach.,  60  (10): [PMID:28471657] [10.1021/acs.jmedchem.7b00313]

2. Guo W, Xing Y, Zhang Q, Xie J, Huang D, Gu H, He P, Zhou M, Xu S, Pang X, Liu M, Yi Z, Chen Y..  (2020)  Synthesis and Biological Evaluation of B-Cell Lymphoma 6 Inhibitors of N-Phenyl-4-pyrimidinamine Derivatives Bearing Potent Activities against Tumor Growth.,  63  (2): [PMID:31895575] [10.1021/acs.jmedchem.9b01618]

3. Teng M, Ficarro SB, Yoon H, Che J, Zhou J, Fischer ES, Marto JA, Zhang T, Gray NS..  (2020)  Rationally Designed Covalent BCL6 Inhibitor That Targets a Tyrosine Residue in the Homodimer Interface.,  11  (6): [PMID:32551010] [10.1021/acsmedchemlett.0c00111]

4. Gu H, He J, Li Y, Mi D, Guan T, Guo W, Liu B, Chen Y..  (2022)  B-cell Lymphoma 6 Inhibitors: Current Advances and Prospects of Drug Development for Diffuse Large B-cell Lymphomas.,  65  (23.0): [PMID:36441945] [10.1021/acs.jmedchem.2c01433]

5. 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