Details of the Drug

General Information of Drug (ID: DM1Y75C)

Drug Name
BMS-181184
Synonyms Pradimicin derivative; BMY 181184; BMY-28864
Indication
Disease Entry ICD 11 Status REF
Fungal infection 1F29-1F2F Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 843.7
Logarithm of the Partition Coefficient (xlogp) -0.9
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 12
Hydrogen Bond Acceptor Count (hbondacc) 20
Chemical Identifiers
Formula
C39H41NO20
IUPAC Name
2-[[(5S)-5-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid
Canonical SMILES
CC1C(C(C(C(O1)O[C@@H]2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(CO)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)O)O)O)O
InChI
InChI=1S/C39H41NO20/c1-10-4-16-23(30(49)20(10)36(53)40-17(8-41)37(54)55)22-14(7-15-24(31(22)50)27(46)13-5-12(56-3)6-18(42)21(13)26(15)45)28(47)34(16)59-39-33(52)35(25(44)11(2)58-39)60-38-32(51)29(48)19(43)9-57-38/h4-7,11,17,19,25,28-29,32-35,38-39,41-44,47-52H,8-9H2,1-3H3,(H,40,53)(H,54,55)/t11?,17?,19?,25?,28?,29?,32?,33?,34-,35?,38?,39?/m0/s1
InChIKey
AXPBRQZJFXIYTD-PWEAUJHISA-N
Cross-matching ID
PubChem CID
122695
TTD ID
D0BW9R

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Cell membrane (Bact CM) TTXT4D5 NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005328)
2 Antifungal Activity of the Pradimicin Derivative BMS 181184 in the Treatment of Experimental Pulmonary Aspergillosis in Persistently Neutropenic Rabbits. Antimicrob Agents Chemother. 1998 September; 42(9): 2399-2404.