(2S,4R)-1-((S)-2-(2-(5-(4-((1r,3r)-3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutylcarbamoyl)phenoxy)pentyloxy)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(thiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4556430

PubChem CID: 122423039

Max Phase: Preclinical

Molecular Formula: C50H61ClN6O8S

Molecular Weight: 941.59

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)(C)[C@H](NC(=O)COCCCCCOc1ccc(C(=O)N[C@H]2C(C)(C)[C@H](Oc3ccc(C#N)c(Cl)c3)C2(C)C)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2cncs2)cc1

Standard InChI: InChI=1S/C50H61ClN6O8S/c1-48(2,3)42(45(62)57-28-35(58)23-39(57)44(61)54-26-31-11-13-32(14-12-31)40-27-53-30-66-40)55-41(59)29-63-21-9-8-10-22-64-36-18-15-33(16-19-36)43(60)56-46-49(4,5)47(50(46,6)7)65-37-20-17-34(25-52)38(51)24-37/h11-20,24,27,30,35,39,42,46-47,58H,8-10,21-23,26,28-29H2,1-7H3,(H,54,61)(H,55,59)(H,56,60)/t35-,39+,42-,46-,47-/m1/s1

Standard InChI Key: AMPBLCGZRAITTM-RRMXYVBQSA-N

Molfile:

 
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M  END

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: 941.59	Molecular Weight (Monoisotopic): 940.3960	AlogP: 7.32	#Rotatable Bonds: 19
Polar Surface Area: 192.21	Molecular Species: NEUTRAL	HBA: 11	HBD: 4
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.18	CX Basic pKa: 2.83	CX LogP: 6.22	CX LogD: 6.22
Aromatic Rings: 4	Heavy Atoms: 66	QED Weighted: 0.07	Np Likeness Score: -0.56

References

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(2S,4R)-1-((S)-2-(2-(5-(4-((1r,3r)-3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutylcarbamoyl)phenoxy)pentyloxy)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(thiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source