Details of the Drug

General Information of Drug (ID: DM71C6D)

Drug Name
Aphidicolin
Synonyms bis(hydroxymethyl)-dimethyl-[ ]diol; AC1LA8KN; 8,11a-Methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol, tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, (3R,4R,9R,11bS)-
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 338.5
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H34O4
IUPAC Name
(1S,2S,5R,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diol
Canonical SMILES
C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@H](C3)C4)(CO)O)(C)CO)O
InChI
InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
InChIKey
NOFOAYPPHIUXJR-APNQCZIXSA-N
Cross-matching ID
PubChem CID
457964
ChEBI ID
CHEMBL29711
CAS Number
38966-21-1
UNII
192TJ6PP19
DrugBank ID
DB17742
TTD ID
D05RQB
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Herpes simplex virus DNA polymerase UL30 (HSV UL30) TTIU7X1 DPOL_HHV11 Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
DNA polymerase alpha catalytic subunit (POLA1) OT1WXFVY DPOLA_HUMAN Gene/Protein Processing [2]
DNA repair protein XRCC4 OT4SXOIZ XRCC4_HUMAN Drug Response [3]
Tumor necrosis factor receptor superfamily member 8 (TNFRSF8) OTJ8UM8O TNR8_HUMAN Gene/Protein Processing [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Proteasome regulation of ULBP1 transcription. J Immunol. 2009 May 15;182(10):6600-9.
2 Effect of aphidicolin on viral and human DNA polymerases. Biochem Biophys Res Commun. 1979 Jun 27;88(4):1194-202. doi: 10.1016/0006-291x(79)91106-9.
3 Differences in sensitivity to DNA-damaging Agents between XRCC4- and Artemis-deficient human cells. J Radiat Res. 2011;52(4):415-24. doi: 10.1269/jrr.10168.
4 HL60 cells halted in G1 or S phase differentiate normally. Exp Cell Res. 2002 Nov 15;281(1):28-38. doi: 10.1006/excr.2002.5654.