ID: ALA4584007

Max Phase: Preclinical

Molecular Formula: C28H29N5O4S

Molecular Weight: 531.64

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)c1sc(-c2cccc(NC(=O)c3ccco3)c2)nc1Nc1ccc(N2CCN(C)CC2)cc1

Standard InChI:  InChI=1S/C28H29N5O4S/c1-3-36-28(35)24-25(29-20-9-11-22(12-10-20)33-15-13-32(2)14-16-33)31-27(38-24)19-6-4-7-21(18-19)30-26(34)23-8-5-17-37-23/h4-12,17-18,29H,3,13-16H2,1-2H3,(H,30,34)

Standard InChI Key:  DHZOBOGXXHYSPO-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: 531.64

Molecular Weight (Monoisotopic): 531.1940

AlogP: 5.33

#Rotatable Bonds: 8

Polar Surface Area: 99.94

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.59

CX Basic pKa: 7.97

CX LogP: 6.59

CX LogD: 5.92

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -1.92

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