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Also known as: 1438492-26-2, Per977, Per-977, Ciraparantag [usan], Ciraparantag(per977), U2r67kv65q

Molecular Formula

C₂₂H₄₈N₁₂O₂

Molecular Weight

512.7 g/mol

InChI Key

HRDUUSCYRPOMSO-ROUUACIJSA-N

FDA UNII

U2R67KV65Q

Ciraparantag is under investigation in clinical trial NCT01826266 (Effects of a Double-Blind, Single Dose of PER977 Administered Alone, and Following a Single Dose of Edoxaban).

1 2D Structure

Ciraparantag

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide

2.1.2 InChI

InChI=1S/C22H48N12O2/c23-17(5-1-7-31-21(25)26)19(35)29-9-3-11-33-13-15-34(16-14-33)12-4-10-30-20(36)18(24)6-2-8-32-22(27)28/h17-18H,1-16,23-24H2,(H,29,35)(H,30,36)(H4,25,26,31)(H4,27,28,32)/t17-,18-/m0/s1

2.1.3 InChI Key

HRDUUSCYRPOMSO-ROUUACIJSA-N

2.1.4 Canonical SMILES

C1CN(CCN1CCCNC(=O)C(CCCN=C(N)N)N)CCCNC(=O)C(CCCN=C(N)N)N

2.1.5 Isomeric SMILES

C1CN(CCN1CCCNC(=O)[C@H](CCCN=C(N)N)N)CCCNC(=O)[C@H](CCCN=C(N)N)N

2.2 Other Identifiers

2.2.1 UNII

U2R67KV65Q

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Per977

2.3.2 Depositor-Supplied Synonyms

1. 1438492-26-2

2. Per977

3. Per-977

4. Ciraparantag [usan]

5. Ciraparantag(per977)

6. U2r67kv65q

7. 1438492-26-2 (free Base)

8. Ciraparantag (usan)

9. N1,n1'-(piperazine-1,4-diylbis(propane-1,3-diyl))bis-l-argininamide

10. Pentanamide, N,n'-(1,4-piperazinediyldi-3,1-propanediyl)bis(2-amino-5-((aminoiminomethyl)amino)-, (2s,2's)-

11. Pentanamide, N,n'-(1,4-piperazinediyldi-3,1-propanediyl)bis[2-amino-5-[(aminoiminomethyl)amino]-, (2s,2's)-

12. Aripazine

13. (2s,2's)-n,n'-(piperazine-1,4-diylbis(propane-3,1-diyl))bis(2-amino-5-guanidinopentanamide)

14. Unii-u2r67kv65q

15. Per 977

16. Ciraparantag [inn]

17. Ciraparantag [who-dd]

18. Chembl3544919

19. Schembl14985871

20. Dtxsid701045783

21. Cs-5640

22. Db15199

23. Hy-18660

24. D10868

25. Q27290602

26. (2s)-2-amino-n-[3-[4-[3-[[(2s)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide

2.4 Create Date

2013-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₄₈N₁₂O₂
Molecular Weight	512.7 g/mol
XLogP3	-4
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	18
Exact Mass	512.40231882 g/mol
Monoisotopic Mass	512.40231882 g/mol
Topological Polar Surface Area	246 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	629
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1