Details of the Drug

General Information of Drug (ID: DMLPNVS)

Drug Name

MB-102

Synonyms

Relmapirazin; UNII-Q3UQB8PQ6H; Q3UQB8PQ6H; Relmapirazin [INN]; CHEMBL1949708; SCHEMBL16738795; N,N'-((3,6-Diamino-2,5-pyrazinediyl)dicarbonyl)bis(D-serine); D-Serine, N,N'-((3,6-diamino-2,5-pyrazinediyl)dicarbonyl)bis-; 1313706-17-0

Indication

Disease Entry	ICD 11	Status	REF
Acute kidney injury	GB60	Phase 2	[1]
Acute myeloid leukaemia	2A60	Phase 1	[2]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

372.29

Logarithm of the Partition Coefficient (xlogp)

-2.7

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

12

Chemical Identifiers

Formula: C12H16N6O8
IUPAC Name: (2R)-2-[[3,6-diamino-5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid
Canonical SMILES: C([C@H](C(=O)O)NC(=O)C1=C(N=C(C(=N1)N)C(=O)N[C@H](CO)C(=O)O)N)O
InChI: InChI=1S/C12H16N6O8/c13-7-5(9(21)15-3(1-19)11(23)24)17-8(14)6(18-7)10(22)16-4(2-20)12(25)26/h3-4,19-20H,1-2H2,(H2,14,17)(H2,13,18)(H,15,21)(H,16,22)(H,23,24)(H,25,26)/t3-,4-/m1/s1
InChIKey: XHNJXRDGTITISI-QWWZWVQMSA-N

Cross-matching ID

PubChem CID: 53389120
CAS Number: 1313706-17-0
TTD ID: D0C3JB

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Interleukin 3 receptor alpha (IL3RA)	TTENHJ0	IL3RA_HUMAN	CAR-T-Cell-Therapy	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Acute kidney injury

ICD Disease Classification

GB60

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Interleukin 3 receptor alpha (IL3RA)	DTT	IL3RA	8.71E-54	0.98	2.64

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	ClinicalTrials.gov (NCT02772276) Pharmacokinetics of MB-102 and Use of the Non-invasive Optical Renal Function Monitor (ORFM) Device in Subjects With Normal and Impaired Renal Function and a Range of Skin Color Types. U.S. National Institutes of Health.
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)