Details of the Drug

General Information of Drug (ID: DMHX1LA)

• Drug Name: KL001
• Synonyms: 309928-48-1; N-(3-(9H-carbazol-9-yl)-2-hydroxypropyl)-N-(furan-2-ylmethyl)methanesulfonamide; N-(3-carbazol-9-yl-2-hydroxypropyl)-N-(furan-2-ylmethyl)methanesulfonamide; SMR000106264; MLS000110334; N-[3-(9H-Carbazol-9-yl)-2-hydroxypropyl]-N-(2-furanylmethyl)methanesulfonamide; KL-001; N-[3-(9H-Carbazol-9-yl)-2-hydroxypropyl]-N-[(furan-2-yl)methyl]methanesulfonamide; N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(furan-2-ylmethyl)methanesulfonamide; CBMicro_005790; ChemDiv2_003790; Oprea1_152161; Oprea1_419357; MLS002540427; MLS006011739; CHEMBL1498001; SCHEMBL15380452; BDBM56256; cid_2888648; HMS1379M06; HMS2371E17; SMSF0015860; STK839587; AKOS000581142; AKOS016386481; CB08282; MCULE-8116422943; IDI1_002505; NCGC00079434-02; NCGC00079434-03; NCGC00079434-06; BIM-0006034.P001; KL001(KL-001;KL 001); EU-0005302; ST50257205; 10.14272/OQAFDLPAPSSOHY-UHFFFAOYSA-N; doi:10.14272/OQAFDLPAPSSOHY-UHFFFAOYSA-N; SR-01000436091; SR-01000436091-1; BRD-A94580299-001-08-8; F1345-0456; (3-carbazol-9-yl-2-hydroxypropyl)(2-furylmethyl)(methylsulfonyl)amine; N-(3-carbazol-9-yl-2-hydroxy-propyl)-N-(2-furfuryl)methanesulfonamide; N-[3-(9-carbazolyl)-2-hydroxypropyl]-N-(2-furanylmethyl)methanesulfonamide; N-(3-carbazol-9-yl-2-oxidanyl-propyl)-N-(furan-2-ylmethyl)methanesulfonamide

Indication

Disease Entry	ICD 11	Status	REF
Glioblastoma of brain	2A00.00	Preclinical	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 398.5
  Logarithm of the Partition Coefficient (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C21H22N2O4S
  IUPAC Name: N-(3-carbazol-9-yl-2-hydroxypropyl)-N-(furan-2-ylmethyl)methanesulfonamide
  Canonical SMILES: CS(=O)(=O)N(CC1=CC=CO1)CC(CN2C3=CC=CC=C3C4=CC=CC=C42)O
  InChI: InChI=1S/C21H22N2O4S/c1-28(25,26)22(15-17-7-6-12-27-17)13-16(24)14-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23/h2-12,16,24H,13-15H2,1H3
  InChIKey: OQAFDLPAPSSOHY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 2888648
  TTD ID: D95KWS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cryptochrome circadian clock 1 (CRY1)	TT5MLZR	CRY1_HUMAN	Activator	[2]
Cryptochrome-2 (CRY2)	TTAO58M	CRY2_HUMAN	Activator	[2]

References

• [1] Circadian rhythm as a therapeutic target. Nat Rev Drug Discov. 2021 Apr;20(4):287-307.
• [2] Identification of small molecule activators of cryptochrome. Science. 2012 Aug 31;337(6098):1094-7.