ID: ALA4533038

Max Phase: Preclinical

Molecular Formula: C20H17BrN4O2S3

Molecular Weight: 521.49

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(Nc2ncnc3sc4c(c23)CCN(S(=O)(=O)c2cccs2)C4)c(Br)c1

Standard InChI:  InChI=1S/C20H17BrN4O2S3/c1-12-4-5-15(14(21)9-12)24-19-18-13-6-7-25(30(26,27)17-3-2-8-28-17)10-16(13)29-20(18)23-11-22-19/h2-5,8-9,11H,6-7,10H2,1H3,(H,22,23,24)

Standard InChI Key:  PHLAXXVCSVHAID-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: 521.49

Molecular Weight (Monoisotopic): 519.9697

AlogP: 5.31

#Rotatable Bonds: 4

Polar Surface Area: 75.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.51

CX LogP: 5.51

CX LogD: 5.51

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -2.64

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