General Information of the Compound
Compound ID
CP0014050
Compound Name
MLS000110334
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Synonyms
(3-carbazol-9-yl-2-hydroxypropyl)(2-furylmethyl)(methylsulfonyl)amine
10.14272/OQAFDLPAPSSOHY-UHFFFAOYSA-N
309928-48-1
AKOS000581142
AKOS016386481
BDBM56256
BIM-0006034.P001
BRD-A94580299-001-08-8
CB08282
CBMicro_005790
CHEMBL1498001
ChemDiv2_003790
EU-0005302
F1345-0456
HMS1379M06
HMS2371E17
IDI1_002505
KL-001
KL001
KL001(KL-001;KL 001)
MCULE-8116422943
MLS000110334
MLS002540427
MLS006011739
N-(3-(9H-carbazol-9-yl)-2-hydroxypropyl)-N-(furan-2-ylmethyl)methanesulfonamide
N-(3-carbazol-9-yl-2-hydroxy-propyl)-N-(2-furfuryl)methanesulfonamide
N-(3-carbazol-9-yl-2-hydroxypropyl)-N-(furan-2-ylmethyl)methanesulfonamide
N-(3-carbazol-9-yl-2-oxidanyl-propyl)-N-(furan-2-ylmethyl)methanesulfonamide
N-[3-(9-carbazolyl)-2-hydroxypropyl]-N-(2-furanylmethyl)methanesulfonamide
N-[3-(9H-Carbazol-9-yl)-2-hydroxypropyl]-N-(2-furanylmethyl)methanesulfonamide
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
NCGC00079434-02
NCGC00079434-03
NCGC00079434-06
Oprea1_152161
Oprea1_419357
SCHEMBL15380452
SMR000106264
SMSF0015860
SR-01000436091
SR-01000436091-1
ST50257205
STK839587
cid_2888648
doi:10.14272/OQAFDLPAPSSOHY-UHFFFAOYSA-N
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Structure
Formula
C21H22N2O4S
Molecular Weight
398.484
Canonical SMILES
CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc12)Cc1ccco1
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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
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InChIKey
OQAFDLPAPSSOHY-UHFFFAOYSA-N
Physicochemical Property
logP
3.2102
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
75.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 2888648
ChEMBL ID
CHEMBL1498001
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT06500, Cryptochrome-1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 9410 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT06468, Period circadian protein homolog 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 870 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( KL001 )
Drug Name KL001
Indication
Glioblastoma of brain
Preclinical
Target(s)
Cryptochrome circadian clock 1 (CRY1)
 Target Info 
Activator