Patamostat

CAT: 0607-BA8336-25Size: 25 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0607-BA8336-25Size:25 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

114568-26-2

Form

A solid

Molecular Formula

C20H20N4O4S

Molecular Weight

412.46

Shipping Conditions

Blue ice

Storage Conditions

4°C, desiccated and protect from light.

Chemical Information

4-(2-Succinimidoethylthio)phenyl 4-guanidinobenzoate

Patamostat is a small molecule drug. Patamostat has a monoisotopic molecular weight of 412.12 Da.

CAS Number	114568-26-2
PubChem CID	65921
IUPAC Name	[4-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate
Molecular Formula	C20H20N4O4S
Molecular Weight	412.5
XLogP	1.2
Topological Polar Surface Area	153
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Heavy Atom Count	29
Formal Charge	0
Complexity	620

SMILES

C1CC(=O)N(C1=O)CCSC2=CC=C(C=C2)OC(=O)C3=CC=C(C=C3)N=C(N)N

InChI

InChI=1S/C20H20N4O4S/c21-20(22)23-14-3-1-13(2-4-14)19(27)28-15-5-7-16(8-6-15)29-12-11-24-17(25)9-10-18(24)26/h1-8H,9-12H2,(H4,21,22,23)

InChIKey

ILRQPCQIFIURTG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 114568-26-2

CID: 65921

Formula: C20H20N4O4S

MW: 412.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	412.5
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	412.12052631
Monoisotopic Mass	412.12052631
Topological Polar Surface Area	153 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	620
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes