US9145392, 222

ID: ALA3987000

PubChem CID: 117704693

Max Phase: Preclinical

Molecular Formula: C32H33F4N7O2

Molecular Weight: 623.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(-c2c(N)ncnc2N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCC3)CC2)cc1

Standard InChI:  InChI=1S/C32H33F4N7O2/c1-45-31(44)22-5-3-20(4-6-22)27-28(37)38-19-39-30(27)42-13-9-21(10-14-42)29-40-26(18-43(29)16-15-41-11-2-12-41)23-7-8-25(33)24(17-23)32(34,35)36/h3-8,17-19,21H,2,9-16H2,1H3,(H2,37,38,39)

Standard InChI Key:  STKRLXKLVFXNGU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3987000

   Methyl 4-[4-amino-6-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 623.66

Molecular Weight (Monoisotopic): 623.2632

AlogP: 5.62

#Rotatable Bonds: 8

Polar Surface Area: 102.40

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.40

CX LogP: 5.63

CX LogD: 4.44

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.20

Np Likeness Score: -1.13

References

1.  (2015)  Imidazole amines as modulators of kinase activity, 

Source

Source(1):

• BindingDB Database