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

ID: ALA4744768

PubChem CID: 147874387

Max Phase: Preclinical

Molecular Formula: C27H36N4O3

Molecular Weight: 464.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC1Cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N3CCC(O)CC3)c2C(=O)N1

Standard InChI:  InChI=1S/C27H36N4O3/c1-5-6-18-11-17-12-19(31-22-14-27(3,4)15-23(33)24(22)16(2)29-31)13-21(25(17)26(34)28-18)30-9-7-20(32)8-10-30/h12-13,18,20,32H,5-11,14-15H2,1-4H3,(H,28,34)

Standard InChI Key:  HZFRPINRGHBYHW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.6589   -2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7312   -4.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4263   -1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9810   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7282   -0.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4306   -6.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5706   -6.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8814   -5.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5861   -6.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4332   -6.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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 32 33  1  0
 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744768

   ---

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: 464.61

Molecular Weight (Monoisotopic): 464.2787

AlogP: 3.75

#Rotatable Bonds: 4

Polar Surface Area: 87.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.05

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.72

Np Likeness Score: -0.20

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