4-((4-(((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)methyl)piperidin-1-yl)methyl)benzonitrile

ID: ALA4440016

Chembl Id: CHEMBL4440016

PubChem CID: 90453305

Max Phase: Preclinical

Molecular Formula: C22H22F3N5S

Molecular Weight: 445.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(CN2CCC(CNc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1

Standard InChI:  InChI=1S/C22H22F3N5S/c23-22(24,25)10-18-9-19-20(28-14-29-21(19)31-18)27-12-16-5-7-30(8-6-16)13-17-3-1-15(11-26)2-4-17/h1-4,9,14,16H,5-8,10,12-13H2,(H,27,28,29)

Standard InChI Key:  YTJSCMUQLKKKCI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4440016

   4-[[4-[[[6-(2,2,2-Trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]benzonitrile

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: 445.51

Molecular Weight (Monoisotopic): 445.1548

AlogP: 4.99

#Rotatable Bonds: 6

Polar Surface Area: 64.84

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.58

CX LogP: 4.71

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.58

Np Likeness Score: -1.87

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