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]
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
ChEBI ID
CHEMBL2391504
CAS Number
1262888-28-7
TTD ID
DB0V3R
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.