ID: ALA4537838

Max Phase: Preclinical

Molecular Formula: C22H18BrFN4O3S2

Molecular Weight: 549.45

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CCc3c(sc4ncnc(Nc5ccc(F)cc5Br)c34)C2)cc1

Standard InChI:  InChI=1S/C22H18BrFN4O3S2/c1-31-14-3-5-15(6-4-14)33(29,30)28-9-8-16-19(11-28)32-22-20(16)21(25-12-26-22)27-18-7-2-13(24)10-17(18)23/h2-7,10,12H,8-9,11H2,1H3,(H,25,26,27)

Standard InChI Key:  FZKZXZJKQAEBJM-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: 549.45

Molecular Weight (Monoisotopic): 547.9988

AlogP: 5.09

#Rotatable Bonds: 5

Polar Surface Area: 84.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.51

CX LogP: 5.03

CX LogD: 5.03

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -2.28

References

1. Zhang M, Jiang L, Tao J, Pan Z, He M, Su D, He G, Jiang Q..  (2019)  Design, synthesis and biological evaluation of 4-aniline-thieno[2,3-d]pyrimidine derivatives as MNK1 inhibitors against renal cell carcinoma and nasopharyngeal carcinoma.,  27  (11): [PMID:31014565] [10.1016/j.bmc.2019.04.022]

Source

Source(1):

• Scientific Literature