N-(5-((7-(3-(Cyclopentylamino)propoxy)-6-methoxyquinazolin-4-yl)amino)pyrimidin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide

ID: ALA4751475

PubChem CID: 162651933

Max Phase: Preclinical

Molecular Formula: C27H32N8O3

Molecular Weight: 516.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(Nc3cnc(NC(=O)c4cccn4C)nc3)ncnc2cc1OCCCNC1CCCC1

Standard InChI:  InChI=1S/C27H32N8O3/c1-35-11-5-9-22(35)26(36)34-27-29-15-19(16-30-27)33-25-20-13-23(37-2)24(14-21(20)31-17-32-25)38-12-6-10-28-18-7-3-4-8-18/h5,9,11,13-18,28H,3-4,6-8,10,12H2,1-2H3,(H,31,32,33)(H,29,30,34,36)

Standard InChI Key:  BNEVROJYJXVARX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   36.2588   -2.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1092   -3.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  2  0
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 37 32  2  0
 34 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4751475

   ---

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: 516.61

Molecular Weight (Monoisotopic): 516.2597

AlogP: 4.06

#Rotatable Bonds: 11

Polar Surface Area: 128.11

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.32

CX Basic pKa: 10.45

CX LogP: 3.27

CX LogD: 0.43

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -1.18

References

1. Nissink JWM,Bazzaz S,Blackett C,Clark MA,Collingwood O,Disch JS,Gikunju D,Goldberg K,Guilinger JP,Hardaker E,Hennessy EJ,Jetson R,Keefe AD,McCoull W,McMurray L,Olszewski A,Overman R,Pflug A,Preston M,Rawlins PB,Rivers E,Schimpl M,Smith P,Truman C,Underwood E,Warwicker J,Winter-Holt J,Woodcock S,Zhang Y.  (2021)  Generating Selective Leads for Mer Kinase Inhibitors-Example of a Comprehensive Lead-Generation Strategy.,  64  (6.0): [PMID:33683117] [10.1021/acs.jmedchem.0c01904]

Source

Source(1):

• Scientific Literature