4-(4-fluoro-3-(2-(5-methylisoindolin-2-yl)-2-oxoethyl)phenyl)-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

ID: ALA4225917

PubChem CID: 145970840

Max Phase: Preclinical

Molecular Formula: C30H27FN6O3

Molecular Weight: 538.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)N3Cc4ccc(C)cc4C3)c2)NC(=O)N1

Standard InChI:  InChI=1S/C30H27FN6O3/c1-16-3-4-19-14-37(15-22(19)9-16)26(38)12-20-10-18(5-7-24(20)31)28-27(17(2)33-30(40)35-28)29(39)34-23-6-8-25-21(11-23)13-32-36-25/h3-11,13,28H,12,14-15H2,1-2H3,(H,32,36)(H,34,39)(H2,33,35,40)

Standard InChI Key:  DFVNXKBWZZASCC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.0857   -5.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0
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  4  6  1  0
  5  6  2  0
  6  7  1  0
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  3 10  1  0
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 34 33  1  0
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 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 37 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4225917

   ---

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: 538.58

Molecular Weight (Monoisotopic): 538.2129

AlogP: 4.36

#Rotatable Bonds: 5

Polar Surface Area: 119.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.03

CX Basic pKa: 1.71

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: -1.70

References

1. Waldschmidt HV, Bouley R, Kirchhoff PD, Lee P, Tesmer JJG, Larsen SD..  (2018)  Utilizing a structure-based docking approach to develop potent G protein-coupled receptor kinase (GRK) 2 and 5 inhibitors.,  28  (9): [PMID:29627263] [10.1016/j.bmcl.2018.03.082]

Source

Source(1):

• Scientific Literature