ID: ALA4538610

Max Phase: Preclinical

Molecular Formula: C27H31FN6O2S

Molecular Weight: 522.65

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(C2=CCCC2)s1

Standard InChI:  InChI=1S/C27H31FN6O2S/c1-16-14-34(15-17(2)30-16)27-29-13-20(28)25(33-27)31-19-8-9-21(22(12-19)36-3)32-26(35)24-11-10-23(37-24)18-6-4-5-7-18/h6,8-13,16-17,30H,4-5,7,14-15H2,1-3H3,(H,32,35)(H,29,31,33)/t16-,17+

Standard InChI Key:  VJFKSXHAFLCLLP-CALCHBBNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 522.65

Molecular Weight (Monoisotopic): 522.2213

AlogP: 5.44

#Rotatable Bonds: 7

Polar Surface Area: 91.41

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.95

CX Basic pKa: 8.88

CX LogP: 5.69

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -1.25

References

1. 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]

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