Details of the Drug

General Information of Drug (ID: DM9CV4P)

Drug Name

Sant7

Synonyms

beta-Methylene tad; BETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE; 102977-57-1; beta-Tad; NSC617998; 1lrt; NSC 617998; beta-Methylene thiazole-4-carboxamide adenine dinucleotide; .beta.-Methylene TAD; AC1L2TER; Adenosine, 5'-(hydrogen (phosphonomethyl)phosphonate), 5'-ester with 2-beta-D-ribofuranosyl-4-thiazolecarboxamide

Indication

Disease Entry	ICD 11	Status	REF
Multiple myeloma	2A83	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

667.5

Logarithm of the Partition Coefficient (xlogp)

-6

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

19

Chemical Identifiers

Formula: C20H27N7O13P2S
IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphinic acid
Canonical SMILES: C1=C(N=C(S1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(CP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)O)C(=O)N
InChI: InChI=1S/C20H27N7O13P2S/c21-16-10-18(24-4-23-16)27(5-25-10)20-14(31)12(29)9(40-20)2-38-42(35,36)6-41(33,34)37-1-8-11(28)13(30)15(39-8)19-26-7(3-43-19)17(22)32/h3-5,8-9,11-15,20,28-31H,1-2,6H2,(H2,22,32)(H,33,34)(H,35,36)(H2,21,23,24)/t8-,9-,11-,12-,13-,14-,15-,20-/m1/s1
InChIKey: CRWWKLKZKYLFQV-HVIRUEHBSA-N

Cross-matching ID

PubChem CID: 128225
CAS Number: 102977-57-1
TTD ID: D07VQW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Interleukin 6 receptor (IL6R)	TT0E5SK	IL6RA_HUMAN ; IL6RB_HUMAN	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Multiple myeloma

ICD Disease Classification

2A83

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Interleukin 6 receptor (IL6R)	DTT	IL6R; IL6ST	5.77E-01	-0.24	-0.47

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Emerging therapies for multiple myeloma. Expert Opin Emerg Drugs. 2009 Mar;14(1):99-127.