ID: ALA4569877

Max Phase: Preclinical

Molecular Formula: C22H19BrN4O3S2

Molecular Weight: 531.46

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CCc3c(sc4ncnc(Nc5ccc(Br)cc5)c34)C2)cc1

Standard InChI:  InChI=1S/C22H19BrN4O3S2/c1-30-16-6-8-17(9-7-16)32(28,29)27-11-10-18-19(12-27)31-22-20(18)21(24-13-25-22)26-15-4-2-14(23)3-5-15/h2-9,13H,10-12H2,1H3,(H,24,25,26)

Standard InChI Key:  MDGHGQOANRSHLH-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: 531.46

Molecular Weight (Monoisotopic): 530.0082

AlogP: 4.95

#Rotatable Bonds: 5

Polar Surface Area: 84.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.54

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: -2.02

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