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Firibastat

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Chemistry

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Also known as: Qgc-001, 648927-86-0, Rb-150, Qgc001, Rb150, 638ky4573i

Molecular Formula

C₈H₂₀N₂O₆S₄

Molecular Weight

368.5 g/mol

InChI Key

HJPXZXVKLGEMGP-YUMQZZPRSA-N

FDA UNII

638KY4573I

QGC001 has been used in trials studying the treatment of Essential Hypertension.

1 2D Structure

Firibastat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid

2.1.2 InChI

InChI=1S/C8H20N2O6S4/c9-7(1-3-19(11,12)13)5-17-18-6-8(10)2-4-20(14,15)16/h7-8H,1-6,9-10H2,(H,11,12,13)(H,14,15,16)/t7-,8-/m0/s1

2.1.3 InChI Key

HJPXZXVKLGEMGP-YUMQZZPRSA-N

2.1.4 Canonical SMILES

C(CS(=O)(=O)O)C(CSSCC(CCS(=O)(=O)O)N)N

2.1.5 Isomeric SMILES

C(CS(=O)(=O)O)[C@@H](CSSC[C@H](CCS(=O)(=O)O)N)N

2.2 Other Identifiers

2.2.1 UNII

638KY4573I

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4,4'-dithio(bis(3-aminobutyl Sulfonic Acid))

2. Rb 150

3. Rb-150

4. Rb150

5. Rb150 Cpd

2.3.2 Depositor-Supplied Synonyms

1. Qgc-001

2. 648927-86-0

3. Rb-150

4. Qgc001

5. Rb150

6. 638ky4573i

7. 1-butanesulfonic Acid, 4,4'-dithiobis(3-amino-, (3s,3's)-

8. (s)-3-amino-4-(((s)-2-amino-4-sulfobutyl)disulfaneyl)butane-1-sulfonic Acid

9. Unii-638ky4573i

10. Qgc 001

11. Firibastat [inn]

12. Firibastat [who-dd]

13. Schembl1694944

14. Chembl4297511

15. (3s,3's)-4,4'-dithiobis(3-aminobutane-1-sulfonic Acid)

16. Glxc-25368

17. Db13107

18. Hy-109058

19. Cs-0032985

20. 4,4'-dithio(bis(3-aminobutyl Sulfonic Acid))

21. Q27263587

22. (3s,3's)-4,4'-disulfanediylbis(3-aminobutane-1-sulfonicacid)

23. (3s,3s')-4,4'-disulfanediylbis(3-aminobutane-1-sulfonic Acid)

24. (3s)-3-amino-4-[[(2s)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic Acid

25. 1601301-49-8

2.4 Create Date

2008-07-14

3 Chemical and Physical Properties

Molecular Formula	C₈H₂₀N₂O₆S₄
Molecular Weight	368.5 g/mol
XLogP3	-6.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Exact Mass	368.02042106 g/mol
Monoisotopic Mass	368.02042106 g/mol
Topological Polar Surface Area	228 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	410
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antihypertensive Agents

Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS. (See all compounds classified as Antihypertensive Agents.)

Drugs in Development