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Afabicin

CAT: 0926-TKC80035-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-TKC80035-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1518800-35-5
Smiles
CC1=C (OC2=CC=CC=C12) CN (C) C (=O) C=CC3=CC4=C (N=C3) N (C (=O) CC4) COP (=O) (O) O
Molecular Formula
C23H24N3O7P
Molecular Weight
485.4 g/mol
Controlled
No

Chemical Information

Afabicin

Afabicin is under investigation in clinical trial NCT03723551 (Study to Assess Safety, Tolerability and Efficacy of Afabicin in The Treatment of Participants With Bone or Joint Infection Due to Staphylococcus).

CAS Number1518800-35-5
PubChem CID72696796
IUPAC Name[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl dihydrogen phosphate
Molecular FormulaC23H24N3O7P
Molecular Weight485.4
XLogP1
Topological Polar Surface Area133
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity833
SMILES
CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(N=C3)N(C(=O)CC4)COP(=O)(O)O
InChI
InChI=1S/C23H24N3O7P/c1-15-18-5-3-4-6-19(18)33-20(15)13-25(2)21(27)9-7-16-11-17-8-10-22(28)26(23(17)24-12-16)14-32-34(29,30)31/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H2,29,30,31)/b9-7+
InChIKey
HFYMDQMXVPJNTH-VQHVLOKHSA-N
Chemical Structure
2D Structure
2D structure of Afabicin
CAS: 1518800-35-5
CID: 72696796
Formula: C23H24N3O7P
MW: 485.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight485.4
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass485.13518711
Monoisotopic Mass485.13518711
Topological Polar Surface Area133 Ų
Heavy Atom Count34
Formal Charge0
Complexity833
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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