NPASS drugs

Drug Information

Drug ID:	NPD1410
Drug Name:	NSC-281612
Molecular Formula:	C14H21NO7S2
Canonical SMILES:	O=Cc1ccc(cc1C)N(CCOS(=O)(=O)C)CCOS(=O)(=O)C
Standard InCHI:	InChI=1S/C14H21NO7S2/c1-12-10-14(5-4-13(12)11-16)15(6-8-21-23(2,17)18)7-9-22-24(3,19)20/h4-5,10-11H,6-9H2,1-3H3
Standard InCHIKey:	CQVKMVQRSNNAGO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1410

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	116
0.1-0.2	1759
0.2-0.3	8680
0.3-0.4	12931
0.4-0.5	5894
0.5-0.6	1377
0.6-0.7	113
0.7-0.8	19
0.8-0.85	1
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	0.8333	NPC57051
Intermediate Similarity	0.774	NPC478040
Intermediate Similarity	0.7687	NPC226143
Intermediate Similarity	0.7482	NPC470343
Intermediate Similarity	0.7482	NPC472244
Intermediate Similarity	0.7324	NPC150863
Intermediate Similarity	0.7299	NPC291962
Intermediate Similarity	0.7299	NPC177684
Intermediate Similarity	0.7273	NPC280807
Intermediate Similarity	0.7273	NPC314431
Intermediate Similarity	0.7273	NPC472245
Intermediate Similarity	0.7246	NPC161956
Intermediate Similarity	0.7246	NPC112373
Intermediate Similarity	0.7246	NPC258531
Intermediate Similarity	0.7209	NPC38262
Intermediate Similarity	0.7161	NPC314223
Intermediate Similarity	0.7105	NPC314186
Intermediate Similarity	0.7071	NPC257490
Intermediate Similarity	0.7063	NPC322433
Intermediate Similarity	0.7042	NPC192533
Remote Similarity	0.6986	NPC314098
Remote Similarity	0.6918	NPC187231
Remote Similarity	0.6903	NPC478039
Remote Similarity	0.6901	NPC39818
Remote Similarity	0.6887	NPC319645
Remote Similarity	0.6879	NPC179605
Remote Similarity	0.6879	NPC279385
Remote Similarity	0.6842	NPC472243
Remote Similarity	0.6831	NPC103292
Remote Similarity	0.6688	NPC470301
Remote Similarity	0.6667	NPC470822
Remote Similarity	0.6645	NPC472241
Remote Similarity	0.6624	NPC472242
Remote Similarity	0.6623	NPC316104
Remote Similarity	0.6623	NPC162417
Remote Similarity	0.6581	NPC471164
Remote Similarity	0.6552	NPC268534
Remote Similarity	0.6544	NPC172170
Remote Similarity	0.6544	NPC55529
Remote Similarity	0.6507	NPC254698
Remote Similarity	0.6494	NPC287358
Remote Similarity	0.6474	NPC43477
Remote Similarity	0.6471	NPC300299
Remote Similarity	0.6467	NPC328270
Remote Similarity	0.6467	NPC194562
Remote Similarity	0.6452	NPC469560
Remote Similarity	0.6434	NPC31651
Remote Similarity	0.6414	NPC316582
Remote Similarity	0.6407	NPC35510
Remote Similarity	0.6407	NPC253667
Remote Similarity	0.64	NPC209389
Remote Similarity	0.6391	NPC75496
Remote Similarity	0.6364	NPC173295
Remote Similarity	0.6346	NPC83214
Remote Similarity	0.6323	NPC471123
Remote Similarity	0.6309	NPC205946
Remote Similarity	0.6306	NPC242933
Remote Similarity	0.6306	NPC315051
Remote Similarity	0.6299	NPC253476
Remote Similarity	0.6282	NPC122553
Remote Similarity	0.6266	NPC471574
Remote Similarity	0.6266	NPC2823
Remote Similarity	0.625	NPC179224
Remote Similarity	0.6241	NPC181390
Remote Similarity	0.6234	NPC130655
Remote Similarity	0.6228	NPC76982
Remote Similarity	0.6228	NPC104345
Remote Similarity	0.6213	NPC242116
Remote Similarity	0.6207	NPC293216
Remote Similarity	0.6203	NPC130251
Remote Similarity	0.62	NPC79698
Remote Similarity	0.6199	NPC114637
Remote Similarity	0.6193	NPC131450
Remote Similarity	0.6193	NPC147298
Remote Similarity	0.6193	NPC182057
Remote Similarity	0.619	NPC193410
Remote Similarity	0.6187	NPC434
Remote Similarity	0.6176	NPC291610
Remote Similarity	0.6173	NPC324445
Remote Similarity	0.6169	NPC207428
Remote Similarity	0.6169	NPC53044
Remote Similarity	0.6168	NPC63370
Remote Similarity	0.6168	NPC36836
Remote Similarity	0.6164	NPC228515
Remote Similarity	0.6164	NPC301760
Remote Similarity	0.6163	NPC473484
Remote Similarity	0.6163	NPC70949
Remote Similarity	0.6159	NPC167336
Remote Similarity	0.6159	NPC476198
Remote Similarity	0.6159	NPC473329
Remote Similarity	0.6154	NPC248117
Remote Similarity	0.6154	NPC474058
Remote Similarity	0.6154	NPC225319
Remote Similarity	0.6149	NPC136002
Remote Similarity	0.6145	NPC471742
Remote Similarity	0.6136	NPC14849
Remote Similarity	0.6131	NPC123241
Remote Similarity	0.6131	NPC61013
Remote Similarity	0.6121	NPC66936
Remote Similarity	0.6111	NPC39600
Remote Similarity	0.6101	NPC207554
Remote Similarity	0.6095	NPC36495
Remote Similarity	0.6092	NPC318183
Remote Similarity	0.6089	NPC159125
Remote Similarity	0.6082	NPC313757
Remote Similarity	0.6081	NPC150323
Remote Similarity	0.6074	NPC470579
Remote Similarity	0.6069	NPC470971
Remote Similarity	0.6065	NPC473962
Remote Similarity	0.6061	NPC144691
Remote Similarity	0.6059	NPC201424
Remote Similarity	0.6059	NPC315368
Remote Similarity	0.6039	NPC477432
Remote Similarity	0.6036	NPC113946
Remote Similarity	0.6034	NPC472118
Remote Similarity	0.6034	NPC470677
Remote Similarity	0.6023	NPC282339
Remote Similarity	0.6023	NPC199737
Remote Similarity	0.6023	NPC99632
Remote Similarity	0.6023	NPC248862
Remote Similarity	0.6023	NPC293458
Remote Similarity	0.6023	NPC328611
Remote Similarity	0.6015	NPC71140
Remote Similarity	0.6013	NPC58827
Remote Similarity	0.6013	NPC307437
Remote Similarity	0.6013	NPC72473
Remote Similarity	0.6012	NPC279527
Remote Similarity	0.6012	NPC214960
Remote Similarity	0.6	NPC126458
Remote Similarity	0.6	NPC355
Remote Similarity	0.6	NPC316746
Remote Similarity	0.6	NPC470317
Remote Similarity	0.6	NPC80681
Remote Similarity	0.5988	NPC265100
Remote Similarity	0.5988	NPC117032
Remote Similarity	0.5988	NPC308197
Remote Similarity	0.5988	NPC314287
Remote Similarity	0.5978	NPC11149
Remote Similarity	0.5977	NPC224970
Remote Similarity	0.5977	NPC167724
Remote Similarity	0.5977	NPC223595
Remote Similarity	0.5976	NPC94167
Remote Similarity	0.5976	NPC172937
Remote Similarity	0.5974	NPC328590
Remote Similarity	0.597	NPC256452
Remote Similarity	0.5965	NPC27904
Remote Similarity	0.5963	NPC316202
Remote Similarity	0.596	NPC2982
Remote Similarity	0.5957	NPC79618
Remote Similarity	0.5956	NPC322598
Remote Similarity	0.5955	NPC234987
Remote Similarity	0.5952	NPC478076
Remote Similarity	0.5951	NPC130797
Remote Similarity	0.5948	NPC250476
Remote Similarity	0.5948	NPC314278
Remote Similarity	0.5946	NPC229353
Remote Similarity	0.594	NPC473661
Remote Similarity	0.5932	NPC470548
Remote Similarity	0.593	NPC469741
Remote Similarity	0.5928	NPC243756
Remote Similarity	0.5922	NPC475094
Remote Similarity	0.5922	NPC6974
Remote Similarity	0.5921	NPC226794
Remote Similarity	0.592	NPC182131
Remote Similarity	0.5917	NPC473297
Remote Similarity	0.5917	NPC161827
Remote Similarity	0.5906	NPC154478
Remote Similarity	0.5906	NPC471122
Remote Similarity	0.5899	NPC264482
Remote Similarity	0.5899	NPC203202
Remote Similarity	0.5896	NPC113056
Remote Similarity	0.5896	NPC246757
Remote Similarity	0.5896	NPC291070
Remote Similarity	0.5896	NPC138293
Remote Similarity	0.5893	NPC122106
Remote Similarity	0.5892	NPC313293
Remote Similarity	0.589	NPC101130
Remote Similarity	0.589	NPC129412
Remote Similarity	0.589	NPC114033
Remote Similarity	0.589	NPC469537
Remote Similarity	0.589	NPC58268
Remote Similarity	0.5886	NPC475248
Remote Similarity	0.5886	NPC313352
Remote Similarity	0.5886	NPC63047
Remote Similarity	0.5882	NPC29285
Remote Similarity	0.5882	NPC84317
Remote Similarity	0.5882	NPC474926
Remote Similarity	0.5878	NPC153308
Remote Similarity	0.5876	NPC96901
Remote Similarity	0.5872	NPC93653
Remote Similarity	0.587	NPC326792
Remote Similarity	0.5867	NPC27833
Remote Similarity	0.5866	NPC186669
Remote Similarity	0.5864	NPC186284
Remote Similarity	0.5864	NPC22082
Remote Similarity	0.5862	NPC71132
Remote Similarity	0.5862	NPC42372
Remote Similarity	0.586	NPC40364
Remote Similarity	0.5856	NPC113626
Remote Similarity	0.5848	NPC153694

Drug Structure

NPD1410 OpenBabel08211700192D 24 24 0 0 0 0 0 0 0 0999 V2000 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 -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 -5.1962 -1.0000 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 -5.1962 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 14 2 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 17 23 2 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002814
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	379.08
ALogP	-0.0718
MLogP	1.9
XLogP	0.211
HDA	8
HBD	0
Rotatable Bonds	13
TPSA	123.81
RO5 Violation	0