2-((trans-4-Hydroxycyclohexyl)amino)-4-(3-isopropyl-4-(quinolin-3-yl)-1H-indazol-1-yl)benzamide

ID: ALA4570276

PubChem CID: 155562486

Max Phase: Preclinical

Molecular Formula: C32H33N5O2

Molecular Weight: 519.65

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2cccc(-c3cnc4ccccc4c3)c12

Standard InChI: InChI=1S/C32H33N5O2/c1-19(2)31-30-25(21-16-20-6-3-4-8-27(20)34-18-21)7-5-9-29(30)37(36-31)23-12-15-26(32(33)39)28(17-23)35-22-10-13-24(38)14-11-22/h3-9,12,15-19,22,24,35,38H,10-11,13-14H2,1-2H3,(H2,33,39)/t22-,24-

Standard InChI Key: IMWOPWTYPKQKDQ-HCGLCNNCSA-N

Molfile:

 
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M  END

Associated Targets(Human)

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

SK-BR-3 (5175 Activities)

Explore this target

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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: 519.65	Molecular Weight (Monoisotopic): 519.2634	AlogP: 6.18	#Rotatable Bonds: 6
Polar Surface Area: 106.06	Molecular Species: NEUTRAL	HBA: 6	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 7	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 4.02	CX LogP: 5.64	CX LogD: 5.64
Aromatic Rings: 5	Heavy Atoms: 39	QED Weighted: 0.25	Np Likeness Score: -0.88

References

1. Uno T, Kawai Y, Yamashita S, Oshiumi H, Yoshimura C, Mizutani T, Suzuki T, Chong KT, Shigeno K, Ohkubo M, Kodama Y, Muraoka H, Funabashi K, Takahashi K, Ohkubo S, Kitade M.. (2019) Discovery of 3-Ethyl-4-(3-isopropyl-4-(4-(1-methyl-1 H-pyrazol-4-yl)-1 H-imidazol-1-yl)-1 H-pyrazolo[3,4- b]pyridin-1-yl)benzamide (TAS-116) as a Potent, Selective, and Orally Available HSP90 Inhibitor., 62 (2): [PMID:30525599] [10.1021/acs.jmedchem.8b01085]

2-((trans-4-Hydroxycyclohexyl)amino)-4-(3-isopropyl-4-(quinolin-3-yl)-1H-indazol-1-yl)benzamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source