Details of the Drug

General Information of Drug (ID: DMKXDOI)

Drug Name
AS602868
Synonyms
Angelicin; ISOPSORALEN; 523-50-2; 2H-Furo[2,3-H]chromen-2-one; Angecin; furo[2,3-h]chromen-2-one; Isopsoralin; Furo(2,3-h)coumarin; Angelecin; Angelicin (coumarin derivative); 2H-Furo[2,3-H]-1-benzopyran-2-one; 2-Oxo-(2H)-furo(2,3-h)-1-benzopyran; UNII-CZZ080D7BD; Angelicin (coumarin deriv); NSC 404563; Furo(5',4':7,8)coumarin; CCRIS 4276; HSDB 3554; 4-Hydroxy-5-benzofuranacrylic acid gamma-lactone; BRN 0153970; CZZ080D7BD; 2H-Furo(2,3-H)-1-benzopyran-2-one; CHEMBL53569; Furo[5',4':7,8]coumarin; Isopsoralen
Indication
Disease Entry ICD 11 Status REF
Multiple myeloma 2A83 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 366.4
Topological Polar Surface Area (xlogp) 3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C18H14N4O3S
IUPAC Name
1-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione
Canonical SMILES
CC1=CC(=O)N(C1=O)NC2=NC(=NC3=C2C(=CC=C3)OC)C4=CC=CS4
InChI
InChI=1S/C18H14N4O3S/c1-10-9-14(23)22(18(10)24)21-17-15-11(5-3-6-12(15)25-2)19-16(20-17)13-7-4-8-26-13/h3-9H,1-2H3,(H,19,20,21)
InChIKey
GZGLPBNOIFLLRE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9820526
CAS Number
219773-55-4
TTD ID
D01OLO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type A (MAO-A) TT3WG5C AOFA_HUMAN Inhibitor [2]
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_HUMAN Inhibitor [2]
Nuclear factor NF-kappa-B (NFKB) TTSXVID NFKB1_HUMAN; NFKB2_HUMAN; TF65_HUMAN; RELB_HUMAN; REL_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Monoamine oxidase type A (MAO-A) DTT MAOA 8.14E-01 0.05 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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