N-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

ID: ALA4577459

Chembl Id: CHEMBL4577459

PubChem CID: 86296300

Max Phase: Preclinical

Molecular Formula: C20H21F3N4S

Molecular Weight: 406.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)Cc1cc2c(NC3CCN(Cc4ccccc4)CC3)ncnc2s1

Standard InChI:  InChI=1S/C20H21F3N4S/c21-20(22,23)11-16-10-17-18(24-13-25-19(17)28-16)26-15-6-8-27(9-7-15)12-14-4-2-1-3-5-14/h1-5,10,13,15H,6-9,11-12H2,(H,24,25,26)

Standard InChI Key:  ZFMZWYQYVCPKDJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4577459

   N-(1-benzylpiperidin-4-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

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

Calculated Properties

Molecular Weight: 406.48

Molecular Weight (Monoisotopic): 406.1439

AlogP: 4.87

#Rotatable Bonds: 5

Polar Surface Area: 41.05

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.68

CX LogP: 4.39

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -1.79

References

1. Ren J, Xu W, Tang L, Su M, Chen D, Chen YL, Zang Y, Li J, Shen J, Zhou Y, Xiong B..  (2016)  Design and synthesis of benzylpiperidine inhibitors targeting the menin-MLL1 interface.,  26  (18): [PMID:27528435] [10.1016/j.bmcl.2016.07.074]

Source

Source(1):

• Scientific Literature