ID: ALA4462979

Max Phase: Preclinical

Molecular Formula: C23H21FN4O4S2

Molecular Weight: 500.58

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CCc3c(sc4ncnc(Nc5ccc(F)cc5OC)c34)C2)cc1

Standard InChI:  InChI=1S/C23H21FN4O4S2/c1-31-15-4-6-16(7-5-15)34(29,30)28-10-9-17-20(12-28)33-23-21(17)22(25-13-26-23)27-18-8-3-14(24)11-19(18)32-2/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,26,27)

Standard InChI Key:  WNMANPSRGYYLOC-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: 500.58

Molecular Weight (Monoisotopic): 500.0988

AlogP: 4.34

#Rotatable Bonds: 6

Polar Surface Area: 93.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.50

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -2.17

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