NPASS drugs

Drug Information

Drug ID:	NPD1704
Drug Name:
Molecular Formula:	C15H19ClN4O5S
Canonical SMILES:	Clc1ccc(nc1)OC1CCN(CC1)S(=O)(=O)C[C@@]1(C)N=C(N=C1O)O
Standard InCHI:	InChI=1S/C15H19ClN4O5S/c1-15(13(21)18-14(22)19-15)9-26(23,24)20-6-4-11(5-7-20)25-12-3-2-10(16)8-17-12/h2-3,8,11H,4-7,9H2,1H3,(H2,18,19,21,22)/t15-/m1/s1
Standard InCHIKey:	SFJFBTPHDHUUPU-OAHLLOKOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1704

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	317
0.1-0.2	7153
0.2-0.3	6628
0.3-0.4	12061
0.4-0.5	3412
0.5-0.6	1220
0.6-0.7	99
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	0.6869	NPC219963
Remote Similarity	0.6789	NPC197141
Remote Similarity	0.6784	NPC161887
Remote Similarity	0.6784	NPC266551
Remote Similarity	0.6769	NPC14651
Remote Similarity	0.6769	NPC121658
Remote Similarity	0.6718	NPC476518
Remote Similarity	0.67	NPC74382
Remote Similarity	0.67	NPC206251
Remote Similarity	0.6699	NPC289786
Remote Similarity	0.6566	NPC111624
Remote Similarity	0.6559	NPC471323
Remote Similarity	0.6553	NPC134079
Remote Similarity	0.6538	NPC226202
Remote Similarity	0.6534	NPC151489
Remote Similarity	0.652	NPC20249
Remote Similarity	0.6505	NPC224327
Remote Similarity	0.648	NPC471178
Remote Similarity	0.6477	NPC138018
Remote Similarity	0.641	NPC25899
Remote Similarity	0.6398	NPC473053
Remote Similarity	0.6389	NPC329708
Remote Similarity	0.6389	NPC47059
Remote Similarity	0.6389	NPC118832
Remote Similarity	0.6389	NPC274291
Remote Similarity	0.6389	NPC264166
Remote Similarity	0.6389	NPC165349
Remote Similarity	0.6378	NPC471177
Remote Similarity	0.6378	NPC59779
Remote Similarity	0.6378	NPC124542
Remote Similarity	0.6378	NPC177404
Remote Similarity	0.6373	NPC470474
Remote Similarity	0.6369	NPC212125
Remote Similarity	0.6324	NPC168486
Remote Similarity	0.6324	NPC471312
Remote Similarity	0.6324	NPC222592
Remote Similarity	0.6319	NPC174421
Remote Similarity	0.6316	NPC220523
Remote Similarity	0.631	NPC318935
Remote Similarity	0.6294	NPC48192
Remote Similarity	0.6278	NPC165370
Remote Similarity	0.627	NPC29702
Remote Similarity	0.6263	NPC473057
Remote Similarity	0.6256	NPC315257
Remote Similarity	0.625	NPC319456
Remote Similarity	0.625	NPC300114
Remote Similarity	0.6225	NPC283152
Remote Similarity	0.619	NPC110741
Remote Similarity	0.6188	NPC306397
Remote Similarity	0.6181	NPC263439
Remote Similarity	0.6179	NPC133140
Remote Similarity	0.6179	NPC195268
Remote Similarity	0.6178	NPC288349
Remote Similarity	0.6171	NPC290689
Remote Similarity	0.615	NPC307963
Remote Similarity	0.615	NPC279401
Remote Similarity	0.615	NPC79293
Remote Similarity	0.614	NPC267928
Remote Similarity	0.6136	NPC472111
Remote Similarity	0.6135	NPC118776
Remote Similarity	0.6131	NPC71079
Remote Similarity	0.6116	NPC112206
Remote Similarity	0.6116	NPC202605
Remote Similarity	0.6111	NPC84508
Remote Similarity	0.6107	NPC56271
Remote Similarity	0.61	NPC97367
Remote Similarity	0.61	NPC474217
Remote Similarity	0.6096	NPC328029
Remote Similarity	0.6093	NPC251090
Remote Similarity	0.6091	NPC16452
Remote Similarity	0.6091	NPC476581
Remote Similarity	0.6091	NPC36229
Remote Similarity	0.6091	NPC169586
Remote Similarity	0.6083	NPC476578
Remote Similarity	0.6083	NPC287437
Remote Similarity	0.6083	NPC476582
Remote Similarity	0.6083	NPC4071
Remote Similarity	0.6075	NPC84853
Remote Similarity	0.6071	NPC26872
Remote Similarity	0.6071	NPC107287
Remote Similarity	0.607	NPC85918
Remote Similarity	0.6067	NPC471614
Remote Similarity	0.6065	NPC224928
Remote Similarity	0.6058	NPC75179
Remote Similarity	0.6054	NPC469589
Remote Similarity	0.6053	NPC314270
Remote Similarity	0.6045	NPC475774
Remote Similarity	0.6041	NPC63562
Remote Similarity	0.604	NPC127730
Remote Similarity	0.604	NPC108469
Remote Similarity	0.604	NPC278366
Remote Similarity	0.6019	NPC288943
Remote Similarity	0.6009	NPC187558
Remote Similarity	0.6009	NPC76748
Remote Similarity	0.6	NPC63338
Remote Similarity	0.6	NPC242923
Remote Similarity	0.6	NPC322976
Remote Similarity	0.6	NPC284559
Remote Similarity	0.6	NPC324203
Remote Similarity	0.5992	NPC255800
Remote Similarity	0.5992	NPC96584
Remote Similarity	0.5991	NPC323345
Remote Similarity	0.5991	NPC470164
Remote Similarity	0.599	NPC470403
Remote Similarity	0.599	NPC470394
Remote Similarity	0.599	NPC470404
Remote Similarity	0.5983	NPC177056
Remote Similarity	0.5983	NPC473822
Remote Similarity	0.5982	NPC315957
Remote Similarity	0.5982	NPC19872
Remote Similarity	0.5981	NPC92111
Remote Similarity	0.598	NPC269919
Remote Similarity	0.598	NPC132680
Remote Similarity	0.5979	NPC161292
Remote Similarity	0.5975	NPC201508
Remote Similarity	0.5973	NPC296482
Remote Similarity	0.5973	NPC53069
Remote Similarity	0.5973	NPC202768
Remote Similarity	0.5964	NPC316403
Remote Similarity	0.5964	NPC313189
Remote Similarity	0.5962	NPC472289
Remote Similarity	0.5962	NPC296527
Remote Similarity	0.5957	NPC193267
Remote Similarity	0.5957	NPC213530
Remote Similarity	0.5955	NPC232727
Remote Similarity	0.5955	NPC31930
Remote Similarity	0.5946	NPC285558
Remote Similarity	0.5941	NPC211187
Remote Similarity	0.5939	NPC153769
Remote Similarity	0.5936	NPC123395
Remote Similarity	0.5933	NPC317010
Remote Similarity	0.5928	NPC470395
Remote Similarity	0.5926	NPC316756
Remote Similarity	0.5924	NPC62069
Remote Similarity	0.5924	NPC156059
Remote Similarity	0.592	NPC285635
Remote Similarity	0.5915	NPC66083
Remote Similarity	0.5909	NPC176538
Remote Similarity	0.5909	NPC477019
Remote Similarity	0.5909	NPC121772
Remote Similarity	0.5907	NPC469390
Remote Similarity	0.5902	NPC256828
Remote Similarity	0.5902	NPC116961
Remote Similarity	0.5901	NPC245816
Remote Similarity	0.5901	NPC476138
Remote Similarity	0.59	NPC212742
Remote Similarity	0.59	NPC26850
Remote Similarity	0.5885	NPC167860
Remote Similarity	0.5885	NPC149402
Remote Similarity	0.5885	NPC123976
Remote Similarity	0.5882	NPC324611
Remote Similarity	0.5877	NPC476287
Remote Similarity	0.5877	NPC133306
Remote Similarity	0.5877	NPC266931
Remote Similarity	0.5877	NPC471080
Remote Similarity	0.5877	NPC469592
Remote Similarity	0.5874	NPC289086
Remote Similarity	0.5872	NPC13880
Remote Similarity	0.5871	NPC113812
Remote Similarity	0.5867	NPC287208
Remote Similarity	0.5867	NPC308392
Remote Similarity	0.5867	NPC475910
Remote Similarity	0.5867	NPC112741
Remote Similarity	0.5865	NPC203754
Remote Similarity	0.5865	NPC150048
Remote Similarity	0.5864	NPC104049
Remote Similarity	0.586	NPC471593
Remote Similarity	0.5854	NPC1527
Remote Similarity	0.5849	NPC320394
Remote Similarity	0.5848	NPC471736
Remote Similarity	0.5847	NPC110151
Remote Similarity	0.5844	NPC99891
Remote Similarity	0.5844	NPC469594
Remote Similarity	0.5844	NPC173080
Remote Similarity	0.5841	NPC174758
Remote Similarity	0.5841	NPC174672
Remote Similarity	0.5838	NPC471311
Remote Similarity	0.5838	NPC471313
Remote Similarity	0.5837	NPC310118
Remote Similarity	0.5837	NPC234197
Remote Similarity	0.5833	NPC96405
Remote Similarity	0.5833	NPC171409
Remote Similarity	0.5833	NPC26679
Remote Similarity	0.5826	NPC8022
Remote Similarity	0.5826	NPC470799
Remote Similarity	0.5825	NPC314940
Remote Similarity	0.5825	NPC473764
Remote Similarity	0.5822	NPC135549
Remote Similarity	0.5822	NPC193238
Remote Similarity	0.5822	NPC42591
Remote Similarity	0.5822	NPC475835
Remote Similarity	0.5816	NPC469554
Remote Similarity	0.5805	NPC98187
Remote Similarity	0.5804	NPC210256
Remote Similarity	0.58	NPC263455
Remote Similarity	0.5797	NPC249614
Remote Similarity	0.5797	NPC258773
Remote Similarity	0.5796	NPC476465
Remote Similarity	0.5796	NPC82548
Remote Similarity	0.5789	NPC194724

Drug Structure

NPD1704 OpenBabel08211701082D 28 30 0 0 1 0 0 0 0 0999 V2000 -0.8660 0.5000 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 -4.0000 1.7321 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 -2.5000 -0.8660 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 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 1.7321 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 -5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 2.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0000 3.4641 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 3.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 1.6045 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 0.5189 2.6215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 2.9894 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 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 1.1880 1.8783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 3.9839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 20 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 10 16 1 0 0 0 0 11 25 1 0 0 0 0 12 17 2 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 1 1 6 0 0 0 15 19 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 26 2 0 0 0 0 24 26 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000454
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24751752
ChEBI
CAS Number

Drug Properties

Molecular Weight	402.08
ALogP	-1.0743
MLogP	1.9
XLogP	0.728
HDA	8
HBD	2
Rotatable Bonds	9
TPSA	133.06
RO5 Violation	0