ID: ALA4590761

Max Phase: Preclinical

Molecular Formula: C28H25ClFN5O3S

Molecular Weight: 566.06

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(F)c(Cl)c5)c4)sc3C(=O)O)cc2)CC1

Standard InChI:  InChI=1S/C28H25ClFN5O3S/c1-34-11-13-35(14-12-34)21-8-6-19(7-9-21)31-25-24(28(37)38)39-27(33-25)18-3-2-4-20(15-18)32-26(36)17-5-10-23(30)22(29)16-17/h2-10,15-16,31H,11-14H2,1H3,(H,32,36)(H,37,38)

Standard InChI Key:  KQUDBNLTMNJARW-UHFFFAOYSA-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: 566.06

Molecular Weight (Monoisotopic): 565.1351

AlogP: 6.05

#Rotatable Bonds: 7

Polar Surface Area: 97.80

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.19

CX Basic pKa: 7.97

CX LogP: 4.84

CX LogD: 4.76

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -2.03

References

1. Guo X, Yang D, Fan Z, Zhang N, Zhao B, Huang C, Wang F, Ma R, Meng M, Deng Y..  (2019)  Discovery and structure-activity relationship of novel diphenylthiazole derivatives as BTK inhibitor with potent activity against B cell lymphoma cell lines.,  178  [PMID:31234030] [10.1016/j.ejmech.2019.06.035]

Source

Source(1):

• Scientific Literature