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

ID: ALA4456969

Chembl Id: CHEMBL4456969

PubChem CID: 155525707

Max Phase: Preclinical

Molecular Formula: C21H21F3N6S

Molecular Weight: 446.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(NCCN2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1

Standard InChI:  InChI=1S/C21H21F3N6S/c22-21(23,24)12-17-11-18-19(27-14-28-20(18)31-17)30-9-7-29(8-10-30)6-5-26-16-3-1-15(13-25)2-4-16/h1-4,11,14,26H,5-10,12H2

Standard InChI Key:  YCSIDOAFJZDQJN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4456969

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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: 446.50

Molecular Weight (Monoisotopic): 446.1501

AlogP: 3.90

#Rotatable Bonds: 6

Polar Surface Area: 68.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.56

CX LogP: 4.25

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: -2.22

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