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

ID: ALA4542017

Chembl Id: CHEMBL4542017

PubChem CID: 90453299

Max Phase: Preclinical

Molecular Formula: C21H23F3N4S

Molecular Weight: 420.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)Cc1cc2c(NCC3CCN(Cc4ccccc4)CC3)ncnc2s1

Standard InChI:  InChI=1S/C21H23F3N4S/c22-21(23,24)11-17-10-18-19(26-14-27-20(18)29-17)25-12-15-6-8-28(9-7-15)13-16-4-2-1-3-5-16/h1-5,10,14-15H,6-9,11-13H2,(H,25,26,27)

Standard InChI Key:  WOXHQCHYDTWCMH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4542017

   N-[(1-benzylpiperidin-4-yl)methyl]-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: 420.50

Molecular Weight (Monoisotopic): 420.1596

AlogP: 5.12

#Rotatable Bonds: 6

Polar Surface Area: 41.05

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.19

CX LogP: 4.85

CX LogD: 3.06

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -1.68

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