NPASS drugs

Drug Information

Drug ID:	NPD1939
Drug Name:	Clotiazepam
Molecular Formula:	C16H15ClN2OS
Canonical SMILES:	CCc1sc2c(c1)C(=NCC(=O)N2C)c1ccccc1Cl
Standard InCHI:	InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3
Standard InCHIKey:	CHBRHODLKOZEPZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1939

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	378
0.1-0.2	5804
0.2-0.3	15161
0.3-0.4	6148
0.4-0.5	2783
0.5-0.6	602
0.6-0.7	13
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7718	NPC325599
Remote Similarity	0.6457	NPC475920
Remote Similarity	0.641	NPC476950
Remote Similarity	0.6275	NPC317564
Remote Similarity	0.6154	NPC470440
Remote Similarity	0.6078	NPC192209
Remote Similarity	0.6048	NPC32002
Remote Similarity	0.6048	NPC315348
Remote Similarity	0.6039	NPC228515
Remote Similarity	0.6034	NPC161108
Remote Similarity	0.6026	NPC187036
Remote Similarity	0.6026	NPC296163
Remote Similarity	0.6022	NPC91895
Remote Similarity	0.6022	NPC116961
Remote Similarity	0.5988	NPC321617
Remote Similarity	0.5962	NPC316582
Remote Similarity	0.5943	NPC281094
Remote Similarity	0.5938	NPC273714
Remote Similarity	0.5932	NPC477887
Remote Similarity	0.5917	NPC238499
Remote Similarity	0.5858	NPC468984
Remote Similarity	0.5852	NPC200214
Remote Similarity	0.5833	NPC65408
Remote Similarity	0.5828	NPC473417
Remote Similarity	0.581	NPC477591
Remote Similarity	0.5789	NPC88121
Remote Similarity	0.5765	NPC294693
Remote Similarity	0.5759	NPC96016
Remote Similarity	0.5758	NPC53044
Remote Similarity	0.5747	NPC478186
Remote Similarity	0.5746	NPC194881
Remote Similarity	0.574	NPC471312
Remote Similarity	0.5739	NPC148592
Remote Similarity	0.5732	NPC187231
Remote Similarity	0.5732	NPC300315
Remote Similarity	0.5724	NPC120203
Remote Similarity	0.5714	NPC164228
Remote Similarity	0.5714	NPC478182
Remote Similarity	0.5706	NPC151779
Remote Similarity	0.5704	NPC473661
Remote Similarity	0.5699	NPC161861
Remote Similarity	0.5693	NPC143325
Remote Similarity	0.5689	NPC313352
Remote Similarity	0.5676	NPC65080
Remote Similarity	0.5673	NPC471574
Remote Similarity	0.5673	NPC470301
Remote Similarity	0.5669	NPC313449
Remote Similarity	0.5665	NPC470822
Remote Similarity	0.5655	NPC472258
Remote Similarity	0.5646	NPC11466
Remote Similarity	0.5641	NPC288232
Remote Similarity	0.5641	NPC329961
Remote Similarity	0.5641	NPC122427
Remote Similarity	0.5636	NPC9856
Remote Similarity	0.5636	NPC287895
Remote Similarity	0.5635	NPC293487
Remote Similarity	0.5621	NPC198988
Remote Similarity	0.561	NPC478079
Remote Similarity	0.5607	NPC277157
Remote Similarity	0.5607	NPC476454

Drug Structure

NPD1939 OpenBabel08211701392D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.6699 -1.9782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 1.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 -1.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0895 -0.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 -0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 2.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 -0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2235 0.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2235 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 2.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3574 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3574 -0.9137 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4322 2.0835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 1.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 3.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 19 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 11 2 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000932
DrugBank	DB01559
ChEMBL	CHEMBL1697737
IUPHAR/BPS
PharmaGKB	PA164752437
KEGG Drug
PubChem CID	2811
ChEBI	31425
CAS Number	33671-46-4

Drug Properties

Molecular Weight	318.06
ALogP	0.2583
MLogP	2.67
XLogP	3.223
HDA	3
HBD	0
Rotatable Bonds	5
TPSA	60.91
RO5 Violation	0