(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-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

ID: ALA4525377

PubChem CID: 122432985

Max Phase: Preclinical

Molecular Formula: C52H65ClN6O8S

Molecular Weight: 969.65

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCCCOc2ccc(C(=O)N[C@H]3C(C)(C)[C@H](Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc2)C(C)(C)C)cc1

Standard InChI: InChI=1S/C52H65ClN6O8S/c1-31(33-13-15-34(16-14-33)43-32(2)55-30-68-43)56-46(63)41-25-37(60)28-59(41)47(64)44(50(3,4)5)57-42(61)29-65-23-11-10-12-24-66-38-20-17-35(18-21-38)45(62)58-48-51(6,7)49(52(48,8)9)67-39-22-19-36(27-54)40(53)26-39/h13-22,26,30-31,37,41,44,48-49,60H,10-12,23-25,28-29H2,1-9H3,(H,56,63)(H,57,61)(H,58,62)/t31-,37+,41-,44+,48-,49-/m0/s1

Standard InChI Key: ZNYHCGWKUGIOIZ-DZEBVGERSA-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: 969.65	Molecular Weight (Monoisotopic): 968.4273	AlogP: 8.19	#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: 12.20	CX Basic pKa: 2.65	CX LogP: 6.77	CX LogD: 6.77
Aromatic Rings: 4	Heavy Atoms: 68	QED Weighted: 0.07	Np Likeness Score: -0.63

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-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source