NPASS drugs

Drug Information

Drug ID:	NPD779
Drug Name:	Dabuzalgron
Molecular Formula:	C12H16ClN3O3S
Canonical SMILES:	Clc1ccc(c(c1NS(=O)(=O)C)C)OCC1=NCCN1
Standard InCHI:	InChI=1S/C12H16ClN3O3S/c1-8-10(19-7-11-14-5-6-15-11)4-3-9(13)12(8)16-20(2,17)18/h3-4,16H,5-7H2,1-2H3,(H,14,15)
Standard InCHIKey:	FOYWMEJSRSBQGB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD779

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	329
0.1-0.2	3958
0.2-0.3	9035
0.3-0.4	8585
0.4-0.5	7900
0.5-0.6	1071
0.6-0.7	12
0.7-0.8	0
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
Remote Similarity	0.6447	NPC473432
Remote Similarity	0.6359	NPC208280
Remote Similarity	0.6296	NPC219383
Remote Similarity	0.6244	NPC232872
Remote Similarity	0.6078	NPC28368
Remote Similarity	0.6029	NPC70092
Remote Similarity	0.6011	NPC136112
Remote Similarity	0.6011	NPC141739
Remote Similarity	0.6	NPC28510
Remote Similarity	0.6	NPC471306
Remote Similarity	0.6	NPC471321
Remote Similarity	0.6	NPC121772
Remote Similarity	0.5989	NPC97870
Remote Similarity	0.5989	NPC307123
Remote Similarity	0.5989	NPC247018
Remote Similarity	0.5979	NPC473874
Remote Similarity	0.5949	NPC49583
Remote Similarity	0.5946	NPC277306
Remote Similarity	0.5946	NPC469442
Remote Similarity	0.5926	NPC56271
Remote Similarity	0.5917	NPC473460
Remote Similarity	0.5909	NPC219350
Remote Similarity	0.5909	NPC194699
Remote Similarity	0.5897	NPC203424
Remote Similarity	0.5897	NPC206372
Remote Similarity	0.5893	NPC25539
Remote Similarity	0.5877	NPC51047
Remote Similarity	0.5876	NPC13397
Remote Similarity	0.5867	NPC315257
Remote Similarity	0.586	NPC166667
Remote Similarity	0.5857	NPC469830
Remote Similarity	0.5833	NPC320242
Remote Similarity	0.5825	NPC316161
Remote Similarity	0.5824	NPC226914
Remote Similarity	0.5818	NPC473422
Remote Similarity	0.5817	NPC98197
Remote Similarity	0.5814	NPC13880
Remote Similarity	0.5814	NPC26524
Remote Similarity	0.5811	NPC469444
Remote Similarity	0.5811	NPC205926
Remote Similarity	0.5806	NPC237227
Remote Similarity	0.5802	NPC174629
Remote Similarity	0.5802	NPC474059
Remote Similarity	0.5789	NPC84478
Remote Similarity	0.5776	NPC166655
Remote Similarity	0.5771	NPC70172
Remote Similarity	0.5767	NPC322424
Remote Similarity	0.5762	NPC473007
Remote Similarity	0.576	NPC72211
Remote Similarity	0.5759	NPC476651
Remote Similarity	0.5758	NPC469428
Remote Similarity	0.5748	NPC204970
Remote Similarity	0.5747	NPC470930
Remote Similarity	0.5743	NPC127362
Remote Similarity	0.5741	NPC475702
Remote Similarity	0.5739	NPC274268
Remote Similarity	0.5735	NPC87391
Remote Similarity	0.5735	NPC85482
Remote Similarity	0.5733	NPC469445
Remote Similarity	0.5728	NPC168153
Remote Similarity	0.5726	NPC187145
Remote Similarity	0.5722	NPC255253
Remote Similarity	0.5714	NPC272706
Remote Similarity	0.5708	NPC315957
Remote Similarity	0.5701	NPC470728
Remote Similarity	0.5696	NPC153923
Remote Similarity	0.5696	NPC37957
Remote Similarity	0.5694	NPC197335
Remote Similarity	0.5694	NPC243626
Remote Similarity	0.5694	NPC230313
Remote Similarity	0.5684	NPC189724
Remote Similarity	0.5684	NPC83289
Remote Similarity	0.5684	NPC212850
Remote Similarity	0.5683	NPC469592
Remote Similarity	0.5683	NPC471080
Remote Similarity	0.5681	NPC217294
Remote Similarity	0.5668	NPC70259
Remote Similarity	0.5667	NPC314659
Remote Similarity	0.5665	NPC238430
Remote Similarity	0.5661	NPC318591
Remote Similarity	0.5661	NPC231163
Remote Similarity	0.5659	NPC310894
Remote Similarity	0.5654	NPC473008
Remote Similarity	0.5654	NPC204546
Remote Similarity	0.5647	NPC186469
Remote Similarity	0.5645	NPC274732
Remote Similarity	0.5639	NPC26679
Remote Similarity	0.5636	NPC19872
Remote Similarity	0.5635	NPC328267
Remote Similarity	0.5635	NPC315632
Remote Similarity	0.5633	NPC148183
Remote Similarity	0.5633	NPC152768
Remote Similarity	0.5631	NPC162484
Remote Similarity	0.5628	NPC10875
Remote Similarity	0.5628	NPC233926
Remote Similarity	0.5628	NPC10730
Remote Similarity	0.5622	NPC205934
Remote Similarity	0.5622	NPC231862
Remote Similarity	0.5622	NPC43787
Remote Similarity	0.5619	NPC118776
Remote Similarity	0.5616	NPC254700
Remote Similarity	0.5611	NPC232727
Remote Similarity	0.5611	NPC211992
Remote Similarity	0.5611	NPC214368
Remote Similarity	0.561	NPC477888
Remote Similarity	0.5607	NPC21890

Drug Structure

NPD779 OpenBabel08201723412D 22 23 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0878 3.4071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0878 1.7891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 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 5.7788 0.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 18 20 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000380
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	216249
ChEBI
CAS Number

Drug Properties

Molecular Weight	317.06
ALogP	-0.4814
MLogP	1.9
XLogP	0.946
HDA	5
HBD	2
Rotatable Bonds	8
TPSA	88.17
RO5 Violation	0