3-Butyl-8-(((1r,4r)-4-hydroxycyclohexyl)amino)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indazol-1-yl)isoquinolin-1(2H)-one

ID: ALA4761498

PubChem CID: 153370924

Max Phase: Preclinical

Molecular Formula: C29H38N4O3

Molecular Weight: 490.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N[C@H]3CC[C@H](O)CC3)c2c(=O)[nH]1

Standard InChI:  InChI=1S/C29H38N4O3/c1-5-6-7-20-12-18-13-21(33-24-15-29(3,4)16-25(35)26(24)17(2)32-33)14-23(27(18)28(36)31-20)30-19-8-10-22(34)11-9-19/h12-14,19,22,30,34H,5-11,15-16H2,1-4H3,(H,31,36)/t19-,22-

Standard InChI Key:  BIVUYCYDQQQDIT-XYWHTSSQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4761498

   ---

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: 490.65

Molecular Weight (Monoisotopic): 490.2944

AlogP: 5.24

#Rotatable Bonds: 6

Polar Surface Area: 100.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.52

CX Basic pKa: 2.74

CX LogP: 4.35

CX LogD: 4.35

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -0.60

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