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

ID: ALA4563989

Chembl Id: CHEMBL4563989

PubChem CID: 155559584

Max Phase: Preclinical

Molecular Formula: C22H23F3N6S

Molecular Weight: 460.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(NCCCN2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1

Standard InChI:  InChI=1S/C22H23F3N6S/c23-22(24,25)13-18-12-19-20(28-15-29-21(19)32-18)31-10-8-30(9-11-31)7-1-6-27-17-4-2-16(14-26)3-5-17/h2-5,12,15,27H,1,6-11,13H2

Standard InChI Key:  QUARIWDXTJEQFZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4563989

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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: 460.53

Molecular Weight (Monoisotopic): 460.1657

AlogP: 4.29

#Rotatable Bonds: 7

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: 7.81

CX LogP: 4.31

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.53

Np Likeness Score: -2.14

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