Details of the Drug

General Information of Drug (ID: DMV4ICS)

Drug Name

5-p-Tolylsulfanyl-quinazoline-2,4-diamine

Synonyms

5-(4-Tolylthio)-2,4-diaminoquinazoline; 168910-32-5; 5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE; CHEMBL83547; 5-[(4-methylphenyl)sulfanyl]quinazoline-2,4-diamine; TQ4; Maybridge3_004364; AC1L9JD9; Oprea1_160965; SCHEMBL2126685; BDBM18046; CTK0E5148; DTXSID80332215; MolPort-002-910-071; HMS1443G08; GW578; ZINC172633; HMS3604M19; CCG-44692; AKOS027447345; MCULE-8600056307; DB04306; IDI1_015751; 5-(p-Tolylthio)quinazoline-2,4-diamine; RT-010103; 5-(p-tolylsulfanyl)quinazoline-2,4-diamine; FT-0675290

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

282.4

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C15H14N4S
IUPAC Name: 5-(4-methylphenyl)sulfanylquinazoline-2,4-diamine
Canonical SMILES: CC1=CC=C(C=C1)SC2=CC=CC3=C2C(=NC(=N3)N)N
InChI: InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
InChIKey: UOJFGEAPSYQDIP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 446245
CAS Number: 168910-32-5
DrugBank ID: DB04306
TTD ID: D0J4KJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Polypeptide deformylase (PDF)	TT9SL3Q	DEFM_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Polypeptide deformylase (PDF)	DTT	PDF	8.87E-16	-0.54	-0.86

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	X-Ray crystal structures of Candida albicans dihydrofolate reductase: high resolution ternary complexes in which the dihydronicotinamide moiety of ... J Med Chem. 2001 Aug 30;44(18):2928-32.