ID: ALA5180929

Max Phase: Preclinical

Molecular Formula: C26H19F3N2O2S

Molecular Weight: 480.51

Representations

Canonical SMILES:  Cc1c(-c2cccc(C(F)(F)F)c2)sc2[nH]c(=O)n([C@H](C)c3cccc4ccccc34)c(=O)c12

Standard InChI:  InChI=1S/C26H19F3N2O2S/c1-14-21-23(34-22(14)17-9-5-10-18(13-17)26(27,28)29)30-25(33)31(24(21)32)15(2)19-12-6-8-16-7-3-4-11-20(16)19/h3-13,15H,1-2H3,(H,30,33)/t15-/m1/s1

Standard InChI Key:  XKCIYWJZAMFYTL-OAHLLOKOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 480.51

Molecular Weight (Monoisotopic): 480.1119

AlogP: 6.51

#Rotatable Bonds: 3

Polar Surface Area: 54.86

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.10

CX Basic pKa:

CX LogP: 7.73

CX LogD: 7.73

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -1.11

References

1. Xiao Z, Osipyan A, Song S, Chen D, Schut RA, van Merkerk R, van der Wouden PE, Cool RH, Quax WJ, Melgert BN, Poelarends GJ, Dekker FJ..  (2022)  Thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione Derivative Inhibits d-Dopachrome Tautomerase Activity and Suppresses the Proliferation of Non-Small Cell Lung Cancer Cells.,  65  (3.0): [PMID:35041425] [10.1021/acs.jmedchem.1c01598]

Source

Source(1):

• Scientific Literature