RO-5328673

CAT: 0013-GTR19208391-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19208391-02Size:50 mg

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Description

RO-5328673 is a high-affinity dual NK2/NK3 receptor antagonist. It exhibits insurmountable antagonism in vitro and demonstrates robust in vivo efficacy, such as reversing senktide-induced locomotor activity in gerbils, making it a valuable research tool for studying neurokinin receptor function in both cellular and animal models.

CAS Number

1310817-94-7

Smiles

N (C (OC1=CC=C (F) C=C1) =O) (C) [C@H]2[C@@H] (CN (C (=O) C3CCN (C (=O) C4 (C) CC4) CC3) C2) C5=CC (Cl) =C (Cl) C=C5

Molecular Formula

C29H32Cl2FN3O4

Molecular Weight

576.49

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

CAS Number	1310817-94-7
PubChem CID	53244787
IUPAC Name	(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
Molecular Formula	C29H32Cl2FN3O4
Molecular Weight	576.5
XLogP	4.9
Topological Polar Surface Area	70.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	39
Formal Charge	0
Complexity	920

SMILES

CC1(CC1)C(=O)N2CCC(CC2)C(=O)N3C[C@H]([C@@H](C3)N(C)C(=O)OC4=CC=C(C=C4)F)C5=CC(=C(C=C5)Cl)Cl

InChI

InChI=1S/C29H32Cl2FN3O4/c1-29(11-12-29)27(37)34-13-9-18(10-14-34)26(36)35-16-22(19-3-8-23(30)24(31)15-19)25(17-35)33(2)28(38)39-21-6-4-20(32)5-7-21/h3-8,15,18,22,25H,9-14,16-17H2,1-2H3/t22-,25+/m0/s1

InChIKey

QQHBMXDSZDWXLY-WIOPSUGQSA-N

Chemical Structure

2D Structure

CAS: 1310817-94-7

CID: 53244787

Formula: C29H32Cl2FN3O4

MW: 576.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	576.5
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	575.1753901
Monoisotopic Mass	575.1753901
Topological Polar Surface Area	70.2 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	920
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

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