Selatogrel

CAT: 0127-BUP11667-05Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP11667-05Size:100 mg

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CAS Number

1159500-34-1

Purity

=98%

Smiles

C(N[C@H](C(=O)N1CCN(C(OCCCC)=O)CC1)CP(=O)(O)O)(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)N4C[C@@H](OC)CC4

Chemical Information

Selatogrel

Selatogrel is under investigation in clinical trial NCT03814200 (A Study to Investigate the Effect of Rifampicin on the Uptake and Breakdown of ACT-246475 in Healthy Subjects).

CAS Number	1159500-34-1
PubChem CID	59534142
IUPAC Name	[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
Molecular Formula	C28H39N6O8P
Molecular Weight	618.6
XLogP	0.6
Topological Polar Surface Area	175
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	12
Heavy Atom Count	43
Formal Charge	0
Complexity	986

SMILES

CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)N4CC[C@@H](C4)OC

InChI

InChI=1S/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)27(36)23(19-43(38,39)40)30-26(35)22-17-24(34-11-10-21(18-34)41-2)31-25(29-22)20-8-6-5-7-9-20/h5-9,17,21,23H,3-4,10-16,18-19H2,1-2H3,(H,30,35)(H2,38,39,40)/t21-,23-/m0/s1

InChIKey

FYXHWMQPCJOJCH-GMAHTHKFSA-N

Chemical Structure

2D Structure

CAS: 1159500-34-1

CID: 59534142

Formula: C28H39N6O8P

MW: 618.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	618.6
XLogP3	0.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	12
Exact Mass	618.25669922
Monoisotopic Mass	618.25669922
Topological Polar Surface Area	175 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	986
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
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5813903	Selatogrel

Selatogrel

Chemical Information

Alternative Products

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