UCSF

ZINC04095696

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 24 No

Popular Name: Cilastatin Cilastatin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 81129-83-1 , 82009-34-5 , [82009-34-5]

Other Names:

(2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoic acid

(Z)-(S)-6-carboxy-6-[(S)-2,2-dimethylcyclopropanecarboxamido]hex-5-enyl-L-cysteine

(Z)-(S)-6-carboxy-6-[(S)-2,2-dimethylcyclopropanecarboxamido]hex-5-enyl-L-cysteine monosodium salt; sodium (2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)hept-2-enoate; sodium (Z)-7-(((R)-2-amino-2-carboxye

(Z)-7-[(2R)-2-amino-3-hydroxy-3-oxopropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid

stat-

1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-3-((2-((iminomethyl)amino)ethyl)amino)-7-oxo-, (5R-(5-alpha,6-alpha(R*)))-, mixt. with (R-(R*,S*-(Z)))-7-((2-amino-2-carboxyethyl)thio)-2-(((2,2-dimethylcyclopropyl)carbonyl)amino)-2-hept

2-Heptenoic acid, 7-((2-amino-2-carboxyethyl)thio)-2-(((2,2-dimethylcyclopropyl)carbonyl)amino)-, (R-(R*,S*-(Z)))-

2-Heptenoic acid, 7-((2-amino-2-carboxyethyl)thio)-2-(((2,2-dimethylcyclopropyl)carbonyl)amino)-, (R-(R*,S*-(Z)))-; C16H26N2O5S; Cilastatin; Cilastatin Monosodium Salt; Cilastatin [INN:BAN]; Cilastatina [Spanish]; Cilastatine [French]; Cilastatinum [Latin

81129-83-1 (mono-hydrochloride salt)

81129-83-1; CS; Cilastatin sodium (JP16/USP); D02194

82009-34-5

82009-34-5; C01675; Cilastatin

82009-34-5; Cilastatin (INN); D07698

AC-268

AC1O5JQX

BIDD:GT0782

BRD-A90311807-236-01-4

C01675

C16H26N2O5S

CHEBI:143261; CHEBI:109454; CHEBI:41538

CHEBI:3697

CHEMBL766

CID6435415

Cilastatin (BAN

Cilastatin (INN)

Cilastatin acid

Cilastatin Monosodium Salt

CILASTATIN Na; CPD000469147; SAM001246552

Cilastatin Sodium

CILASTATIN SODIUM; IMIPENEM; LS-187905; PRIMAXIN

Cilastatin [INN:BAN]

cilastatin; cilastatina; cilastatine; cilastatinum

Cilastatina

Cilastatina [Spanish]

Cilastatine

Cilastatine [French]

Cilastatino

Cilastatinum

Cilastatinum [Latin]

CPD000469147; CILASTATIN Na

CPD000469147; Cilastatin sodium; SAM001246552

D07698

DAP000632

DB01597

EINECS 279-875-8

INN); Cilastatin Sodium (FDA

JAN

L-642957

LS-74560

MFCD00867379

MFCD01723686

MFCD08459332

MK-791

MK0791

MolPort-003-987-260

NCGC00181346-01

TL8005438

UNII-141A6AMN38

USAN

USAN)

USP

USP)

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.81 8.78 -90.03 4 7 -1 137 357.452 11 ↓
Hi High (pH 8-9.5) -0.81 8.47 -107.67 3 7 -2 135 356.444 11 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.00e-01 g/l DrugBank-approved
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP035055c; 1 Sodium NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP035055c; SALT: 1 Sodium NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPEP1-2-E Renal Dipeptidase Precursor (cluster #2 Of 2), Eukaryotic Eukaryotes 210 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPEP1_PIG P22412 Renal Dipeptidase Precursor, Pig 110 0.41 Binding ≤ 1μM
DPEP1_PIG P22412 Renal Dipeptidase Precursor, Pig 110 0.41 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )