Details of the Drug

General Information of Drug (ID: DMQ4CSX)

Drug Name
Rezafungin
Synonyms
CD-101; CD101; SP-3025; CHEMBL3989945; HY-108009; CS-0027142; J3.555.717B; J3.599.425D; (4R,5R)-N2-[4-(4'-Pentoxy-1,1'-biphenyl-4-yl)benzoyl]-5-[2-(trimethylaminio)ethoxy]-4-hydroxy-cyclo[L-Orn*-[(3R)-3-methyl-L-Ser-]-[(4R)-4-hydroxy-L-Pro-]-2-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-L-Gly-[(3R)-3-methyl-L-Ser-]-[(3S,4S)-3-hydroxy-4-methyl-L-Pro-]-]
Indication
Disease Entry ICD 11 Status REF
Candidiasis 1F23 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1226.4
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 13
Hydrogen Bond Acceptor Count (hbondacc) 17
Chemical Identifiers
Formula
C63H85N8O17+
IUPAC Name
2-[[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium
Canonical SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC=C(C=C7)O)O)O)[C@@H](C)O)C)O)OCC[N+](C)(C)C)O
InChI
InChI=1S/C63H84N8O17/c1-8-9-10-28-87-45-25-21-40(22-26-45)38-13-11-37(12-14-38)39-15-17-42(18-16-39)56(80)64-46-31-48(76)61(88-29-27-71(5,6)7)68-60(84)52-53(77)34(2)32-70(52)63(86)50(36(4)73)66-59(83)51(55(79)54(78)41-19-23-43(74)24-20-41)67-58(82)47-30-44(75)33-69(47)62(85)49(35(3)72)65-57(46)81/h11-26,34-36,44,46-55,61,72-73,75-79H,8-10,27-33H2,1-7H3,(H5-,64,65,66,67,68,74,80,81,82,83,84)/p+1/t34-,35+,36+,44+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,61+/m0/s1
InChIKey
LNFCWEXGZIEGJW-TXSVMFMRSA-O
Cross-matching ID
PubChem CID
78318119
DrugBank ID
DB16310
TTD ID
D02URM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fungal 1,3-beta-glucan synthase (Fung GSC2) TT0SFXH FKS2_YEAST Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 FDA Approved Drug Products from FDA Official Website. 2023. Application Number: 217417.
2 Antifungal drugs: What brings the future?. Med Mycol. 2019 Jun 1;57(Supplement_3):S328-S343.