Details of the Drug

General Information of Drug (ID: DMJHWYP)

Drug Name

Spautin 1

Synonyms

Spautin-1; 1262888-28-7; 6-Fluoro-N-(4-fluorobenzyl)quinazolin-4-amine; 6-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine; CHEMBL2391504; 6-Fluoro-N-[(4-Fluorophenyl)methyl]-4-quinazolinamine; 4-Quinazolinamine, 6-fluoro-N-[(4-fluorophenyl)methyl]-; Spautin-1 analogue; MBCQ derivative C43; MLS006010730; SCHEMBL1068401; AOB5088; EX-A668; HMS3750O05; HMS3871D13; Spautin-1, >=98% (HPLC); BCP15695; BCP16463; BDBM50069761; MFCD16962292; s7888; ZINC41470892; AKOS016367939; CCG-267171; CS-4616; MCULE-4088585655; SB19056; NCGC00263555-02; NCGC00263555-05; NCGC00263555-07; AK161228; AS-69827; HY-12990; SMR004701692; DS-017062; B5873; FT-0700152; J-690113; Spautin 1 analogue;Spautin1 analogue;N-(4-chlorobenzyl)-6-fluoroquinazoline-4-amine; C43

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Preclinical	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

271.26

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C15H11F2N3
IUPAC Name: 6-fluoro-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
Canonical SMILES: C1=CC(=CC=C1CNC2=NC=NC3=C2C=C(C=C3)F)F
InChI: InChI=1S/C15H11F2N3/c16-11-3-1-10(2-4-11)8-18-15-13-7-12(17)5-6-14(13)19-9-20-15/h1-7,9H,8H2,(H,18,19,20)
InChIKey: AWIVHRPYFSSVOG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 51037431
CAS Number: 1262888-28-7
TTD ID: DB0V3R

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ubiquitin carboxyl-terminal hydrolase 10 (USP10)	TT5IH09	UBP10_HUMAN	Inhibitor	[2]
Ubiquitin carboxyl-terminal hydrolase 13 (USP13)	TTVJIO2	UBP13_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Deubiquitylating enzymes and drug discovery: emerging opportunities. Nat Rev Drug Discov. 2018 Jan;17(1):57-78.
2	Potent USP10/13 antagonist spautin-1 suppresses melanoma growth via ROS-mediated DNA damage and exhibits synergy with cisplatin. J Cell Mol Med. 2020 Apr;24(7):4324-4340.