ID: ALA4575423

Max Phase: Preclinical

Molecular Formula: C28H26FN5O3S

Molecular Weight: 531.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5cccc(F)c5)c4)sc3C(=O)O)cc2)CC1

Standard InChI:  InChI=1S/C28H26FN5O3S/c1-33-12-14-34(15-13-33)23-10-8-21(9-11-23)30-25-24(28(36)37)38-27(32-25)19-5-3-7-22(17-19)31-26(35)18-4-2-6-20(29)16-18/h2-11,16-17,30H,12-15H2,1H3,(H,31,35)(H,36,37)

Standard InChI Key:  QVCCBJLRSCGOAF-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: 531.61

Molecular Weight (Monoisotopic): 531.1740

AlogP: 5.40

#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: 4.24

CX LogD: 4.16

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -1.89

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