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

ID: ALA4756421

PubChem CID: 153370950

Max Phase: Preclinical

Molecular Formula: C28H36N4O3

Molecular Weight: 476.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2cc(N[C@H]3CC[C@H](O)CC3)c3c(=O)[nH]c(C(C)C)cc3c2)c2c1C(=O)CC(C)(C)C2

Standard InChI:  InChI=1S/C28H36N4O3/c1-15(2)21-11-17-10-19(32-23-13-28(4,5)14-24(34)25(23)16(3)31-32)12-22(26(17)27(35)30-21)29-18-6-8-20(33)9-7-18/h10-12,15,18,20,29,33H,6-9,13-14H2,1-5H3,(H,30,35)/t18-,20-

Standard InChI Key:  FSBXNOOOAJKOOD-KESTWPANSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4756421

   ---

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: 476.62

Molecular Weight (Monoisotopic): 476.2787

AlogP: 5.02

#Rotatable Bonds: 4

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: 12.47

CX Basic pKa: 2.74

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.49

Np Likeness Score: -0.68

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