ID: ALA4450194

Max Phase: Preclinical

Molecular Formula: C20H17FN4O3S3

Molecular Weight: 476.58

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(F)ccc1Nc1ncnc2sc3c(c12)CCN(S(=O)(=O)c1cccs1)C3

Standard InChI:  InChI=1S/C20H17FN4O3S3/c1-28-15-9-12(21)4-5-14(15)24-19-18-13-6-7-25(31(26,27)17-3-2-8-29-17)10-16(13)30-20(18)23-11-22-19/h2-5,8-9,11H,6-7,10H2,1H3,(H,22,23,24)

Standard InChI Key:  SRFFPDQWOFIVSO-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: 476.58

Molecular Weight (Monoisotopic): 476.0447

AlogP: 4.39

#Rotatable Bonds: 5

Polar Surface Area: 84.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.50

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -2.65

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