6-(5-chloro-2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl)-2-(2-(4,5-dihydro-1H-benzo[c]azepin-2(3H)-yl)-2-oxoethyl)isoindolin-1-one

ID: ALA4847468

PubChem CID: 129077220

Max Phase: Preclinical

Molecular Formula: C29H30ClN5O3

Molecular Weight: 532.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N1CCCc2ccccc2C1

Standard InChI:  InChI=1S/C29H30ClN5O3/c30-25-15-31-29(32-23-9-12-38-13-10-23)33-27(25)20-7-8-22-17-35(28(37)24(22)14-20)18-26(36)34-11-3-6-19-4-1-2-5-21(19)16-34/h1-2,4-5,7-8,14-15,23H,3,6,9-13,16-18H2,(H,31,32,33)

Standard InChI Key:  IGCMZDAOWJBAOH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   23.1872   -9.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6144   -9.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3310   -9.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.0428  -10.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7575  -10.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9978   -7.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2364   -7.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2895  -10.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6386   -8.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8326   -8.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6383   -7.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8328   -7.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7085   -6.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9405   -5.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7627  -10.7636    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 30 33  1  0
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 32 33  2  0
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 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 11 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4847468

   ---

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: 532.04

Molecular Weight (Monoisotopic): 531.2037

AlogP: 4.32

#Rotatable Bonds: 5

Polar Surface Area: 87.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.82

CX Basic pKa: 2.33

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.53

Np Likeness Score: -1.13

References

1. Heightman TD, Berdini V, Bevan L, Buck IM, Carr MG, Courtin A, Coyle JE, Day JEH, East C, Fazal L, Griffiths-Jones CM, Howard S, Kucia-Tran J, Martins V, Muench S, Munck JM, Norton D, O'Reilly M, Palmer N, Pathuri P, Peakman TM, Reader M, Rees DC, Rich SJ, Shah A, Wallis NG, Walton H, Wilsher NE, Woolford AJ, Cooke M, Cousin D, Onions S, Shannon J, Watts J, Murray CW..  (2021)  Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.,  64  (16.0): [PMID:34387469] [10.1021/acs.jmedchem.1c00905]

Source

Source(1):

• Scientific Literature