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

ID: ALA4761885

PubChem CID: 148811388

Max Phase: Preclinical

Molecular Formula: C29H38N4O3

Molecular Weight: 490.65

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

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

Standard InChI: InChI=1S/C29H38N4O3/c1-16(2)10-20-11-18-12-21(33-24-14-29(4,5)15-25(35)26(24)17(3)32-33)13-23(27(18)28(36)31-20)30-19-6-8-22(34)9-7-19/h11-13,16,19,22,30,34H,6-10,14-15H2,1-5H3,(H,31,36)/t19-,22-

Standard InChI Key: OPZDAKPINHFRBW-XYWHTSSQSA-N

Molfile:

 
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M  END

Associated Targets(Human)

HSP90AB1 Tchem Heat shock protein HSP 90-beta (1689 Activities)

Discover Target: HSP90AB1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)

Discover Target: HSP90AA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 5.09	#Rotatable Bonds: 5
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: 4.19	CX LogD: 4.19
Aromatic Rings: 3	Heavy Atoms: 36	QED Weighted: 0.46	Np Likeness Score: -0.62

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]

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

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source