HETACILLIN

Search structure
Trade Names:
Synonyms:
Status: Approved (1982)
Entry Type: Small molecule
Molecule Category: Parent Prodrug
ATC: J01CA18
UNII: TN4JSC48CV

Structure
InChI Key DXVUYOAEDJXBPY-NFFDBFGFSA-N
Smile CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O
InChI
InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H23N3O4S
Molecular Weight 389.48
AlogP 1.41
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 89.95
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 27.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Penicillin-binding protein inhibitor PubMed PubMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 3511-16-8
ChEBI 5683
ChEMBL CHEMBL1201116
DrugBank DB00739
DrugCentral 1363
FDA SRS TN4JSC48CV
Human Metabolome Database HMDB0014877
KEGG C11729
PharmGKB PA164746559
PubChem 443387
SureChEMBL SCHEMBL34131
ZINC ZINC000004102186
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