8-Morpholino-3-propyl-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indazol-1-yl)isoquinolin-1(2H)-one

ID: ALA4791941

PubChem CID: 153370936

Max Phase: Preclinical

Molecular Formula: C26H32N4O3

Molecular Weight: 448.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N3CCOCC3)c2c(=O)[nH]1

Standard InChI:  InChI=1S/C26H32N4O3/c1-5-6-18-11-17-12-19(13-20(24(17)25(32)27-18)29-7-9-33-10-8-29)30-21-14-26(3,4)15-22(31)23(21)16(2)28-30/h11-13H,5-10,14-15H2,1-4H3,(H,27,32)

Standard InChI Key:  KQTHMJQYAVGWLX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   21.1135  -18.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2895  -18.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0537  -18.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7987  -18.8472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8809  -18.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1828  -16.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8852  -22.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1822  -21.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3141  -22.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0252  -23.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0509  -21.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3391  -21.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6278  -21.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6255  -22.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3409  -23.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0584  -22.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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 17 28  1  0
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 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4791941

   ---

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: 448.57

Molecular Weight (Monoisotopic): 448.2474

AlogP: 3.97

#Rotatable Bonds: 4

Polar Surface Area: 80.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.51

CX Basic pKa: 1.65

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.65

Np Likeness Score: -0.97

References

1. Mishra SJ,Liu W,Beebe K,Banerjee M,Kent CN,Munthali V,Koren J,Taylor JA,Neckers LM,Holzbeierlein J,Blagg BSJ.  (2021)  The Development of Hsp90β-Selective Inhibitors to Overcome Detriments Associated with pan-Hsp90 Inhibition.,  64  (3.0): [PMID:33428418] [10.1021/acs.jmedchem.0c01700]

Source

Source(1):

• Scientific Literature