2-(4-(5-(2-(3,5-dimethylphenoxy)pyrimidin-4-yl)-4-(4-(trifluoromethyl)phenyl)-1H-imidazol-1-yl)piperidin-1-yl)ethan-1-amine

ID: ALA5288200

Chembl Id: CHEMBL5288200

Max Phase: Preclinical

Molecular Formula: C29H31F3N6O

Molecular Weight: 536.60

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN)CC3)n2)c1

Standard InChI:  InChI=1S/C29H31F3N6O/c1-19-15-20(2)17-24(16-19)39-28-34-11-7-25(36-28)27-26(21-3-5-22(6-4-21)29(30,31)32)35-18-38(27)23-8-12-37(13-9-23)14-10-33/h3-7,11,15-18,23H,8-10,12-14,33H2,1-2H3

Standard InChI Key:  MBTPASBIFTUPRT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288200

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 536.60

Molecular Weight (Monoisotopic): 536.2511

AlogP: 6.03

#Rotatable Bonds: 7

Polar Surface Area: 82.09

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.47

CX LogP: 5.45

CX LogD: 3.35

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -1.11

References

1. Fu Y, Zhang Y, Sun H..  (2021)  Progress in the development of domain selective inhibitors of the bromo and extra terminal domain family (BET) proteins.,  226  [PMID:34547507] [10.1016/j.ejmech.2021.113853]

Source

Source(1):

• Scientific Literature