US9359399, 2

ID: ALA3989915

Cas Number: 1024828-77-0

PubChem CID: 24794466

Product Number: rp173883, Order Now?

Max Phase: Approved

First Approval: 2021

Molecular Formula: C36H53N7O6

Molecular Weight: 679.86

Molecule Type: Protein

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This product is currently unavailable

Names and Identifiers

Synonyms: Difelikefalin | 4-PIPERIDINECARBOXYLIC ACID, N1-(D-PHENYLALANYL-D-PHENYLALANYL-D-LEUCYL-D-LYSYL)-4-AMINO- | CR-845 | CR845 | FE-202845 | FE202845 | MR-13A9 | MR13A9 | Difelikefalin|1024828-77-0|CR845|MR13A9|Difelikefalin [INN]|CR-845|FE202845|UNII-NA1U919MRO|NA1U919MRO|FE-202845|MR-13A9|Difelikefalin (CR845)|CR 845|SEQ ID NO: 2|1024828-77-0 (free base)|4-Piperidinecarboxylic acid, N1-(D-phenylalanyl-D-phenylalanyl-D-leucyl-D-lysyl)-4-amino-|4-amino-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amShow More⌵

Synonyms from Alternative Forms(3): Cr-845 acetate | Kapruvia | Korsuva

Canonical SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1

Standard InChI: InChI=1S/C36H53N7O6/c1-24(2)21-29(32(45)40-28(15-9-10-18-37)34(47)43-19-16-36(39,17-20-43)35(48)49)42-33(46)30(23-26-13-7-4-8-14-26)41-31(44)27(38)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30H,9-10,15-23,37-39H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)(H,48,49)/t27-,28-,29-,30-/m1/s1

Standard InChI Key: FWMNVWWHGCHHJJ-SKKKGAJSSA-N

Molfile:

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M  END

Associated Targets(non-human)

Oprk1 Kappa opioid receptor (991 Activities)

Discover Target: Oprk1

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: Yes
Molecule Type: Protein	Topical: No	First In Class: Yes	Black Box: No
Chirality: Yes	Availability: Yes	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: Yes

Molecule Type: Protein

Topical: No

First In Class: Yes

Black Box: No

Chirality: Yes

Availability: Yes

Prodrug: No

Calculated Properties

Molecular Weight: 679.86	Molecular Weight (Monoisotopic): 679.4057	AlogP: 0.83	#Rotatable Bonds: 18
Polar Surface Area: 222.97	Molecular Species: ZWITTERION	HBA: 8	HBD: 7
#RO5 Violations: 2	HBA (Lipinski): 13	HBD (Lipinski): 10	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.92	CX Basic pKa: 10.20	CX LogP: -1.69	CX LogD: -3.81
Aromatic Rings: 2	Heavy Atoms: 49	QED Weighted: 0.11	Np Likeness Score: 0.09

References

1. (2016) Synthetic peptide amides,
2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date,
3. Unpublished dataset,
4. Li X,Wan H,Dong P,Wang B,Zhang L,Hu Q,Zhang T,Feng J,He F,Bai C,Zhang L,Tao W. (2020) Discovery of SHR0687, a Highly Potent and Peripheral Nervous System-Restricted KOR Agonist., 11 (11): [PMID:33214823] [10.1021/acsmedchemlett.0c00287]
5. WHO Anatomical Therapeutic Chemical Classification,

US9359399, 2

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source