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

ID: ALA4449486

Chembl Id: CHEMBL4449486

PubChem CID: 155520722

Max Phase: Preclinical

Molecular Formula: C22H25F3N4S

Molecular Weight: 434.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(CN2CCC(CNc3ncnc4sc(CC(F)(F)F)cc34)CC2)c1

Standard InChI:  InChI=1S/C22H25F3N4S/c1-15-3-2-4-17(9-15)13-29-7-5-16(6-8-29)12-26-20-19-10-18(11-22(23,24)25)30-21(19)28-14-27-20/h2-4,9-10,14,16H,5-8,11-13H2,1H3,(H,26,27,28)

Standard InChI Key:  XJBWUPJGGJJWHV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4449486

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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: 434.53

Molecular Weight (Monoisotopic): 434.1752

AlogP: 5.43

#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: 9.23

CX LogP: 5.37

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -1.83

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