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

Logarithm of the Partition Coefficient (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

Combinatorial Drugs (CBD)

Click to Jump to the Detailed CBD Information of This Drug

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]

------------------------------------------------------------------------------------

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Baculoviral IAP repeat-containing protein 5 (BIRC5)	OTILXZYL	BIRC5_HUMAN	Gene/Protein Processing	[4]
Bcl-2-like protein 1 (BCL2L1)	OTRC5K9O	B2CL1_HUMAN	Gene/Protein Processing	[4]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

Jump to Detail Molecular Expression 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 800009941)
2	Inhibition of rat brain monoamine oxidase activities by psoralen and isopsoralen: implications for the treatment of affective disorders. Pharmacol Toxicol. 2001 Feb;88(2):75-80.
3	Emerging therapies for multiple myeloma. Expert Opin Emerg Drugs. 2009 Mar;14(1):99-127.
4	Pharmacological targeting of NF-kappaB potentiates the effect of the topoisomerase inhibitor CPT-11 on colon cancer cells. Br J Cancer. 2008 Jan 29;98(2):335-44. doi: 10.1038/sj.bjc.6604082. Epub 2008 Jan 8.