ID: ALA4592938

Max Phase: Preclinical

Molecular Formula: C30H29F3N6O3S

Molecular Weight: 610.66

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)c1sc(-c2cccc(NC(=O)c3ccc(C(F)(F)F)cn3)c2)nc1Nc1ccc(N2CCN(C)CC2)cc1

Standard InChI:  InChI=1S/C30H29F3N6O3S/c1-3-42-29(41)25-26(35-21-8-10-23(11-9-21)39-15-13-38(2)14-16-39)37-28(43-25)19-5-4-6-22(17-19)36-27(40)24-12-7-20(18-34-24)30(31,32)33/h4-12,17-18,35H,3,13-16H2,1-2H3,(H,36,40)

Standard InChI Key:  RURLUSGWGGIEIJ-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: 610.66

Molecular Weight (Monoisotopic): 610.1974

AlogP: 6.15

#Rotatable Bonds: 8

Polar Surface Area: 99.69

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.81

CX Basic pKa: 7.97

CX LogP: 7.58

CX LogD: 6.90

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.23

Np Likeness Score: -1.93

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