NPASS drugs

Drug Information

Drug ID:	NPD1544
Drug Name:	SCP-1
Molecular Formula:	C15H12N2O5S
Canonical SMILES:	Oc1ccc(cc1)NC(=O)CN1C(=O)c2c(S1(=O)=O)cccc2
Standard InCHI:	InChI=1S/C15H12N2O5S/c18-11-7-5-10(6-8-11)16-14(19)9-17-15(20)12-3-1-2-4-13(12)23(17,21)22/h1-8,18H,9H2,(H,16,19)
Standard InCHIKey:	PUPNJSIFIXXJCH-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1544

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	229
0.1-0.2	2230
0.2-0.3	9722
0.3-0.4	3461
0.4-0.5	12378
0.5-0.6	2629
0.6-0.7	235
0.7-0.8	6
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	0.7337	NPC146370
Intermediate Similarity	0.7318	NPC471778
Intermediate Similarity	0.7135	NPC199737
Intermediate Similarity	0.7083	NPC204156
Intermediate Similarity	0.7011	NPC144691
Intermediate Similarity	0.7	NPC270918
Remote Similarity	0.6954	NPC300596
Remote Similarity	0.6954	NPC237649
Remote Similarity	0.6941	NPC43477
Remote Similarity	0.6923	NPC238412
Remote Similarity	0.6902	NPC474814
Remote Similarity	0.6902	NPC112336
Remote Similarity	0.6772	NPC166169
Remote Similarity	0.6771	NPC150308
Remote Similarity	0.6737	NPC197335
Remote Similarity	0.672	NPC469671
Remote Similarity	0.672	NPC126676
Remote Similarity	0.6702	NPC314659
Remote Similarity	0.6686	NPC253476
Remote Similarity	0.6686	NPC242933
Remote Similarity	0.6686	NPC47986
Remote Similarity	0.6667	NPC302235
Remote Similarity	0.6667	NPC316574
Remote Similarity	0.6651	NPC322064
Remote Similarity	0.6649	NPC182131
Remote Similarity	0.663	NPC292143
Remote Similarity	0.663	NPC139506
Remote Similarity	0.663	NPC204867
Remote Similarity	0.663	NPC189116
Remote Similarity	0.6616	NPC198401
Remote Similarity	0.6615	NPC18890
Remote Similarity	0.6615	NPC471785
Remote Similarity	0.6588	NPC474473
Remote Similarity	0.6568	NPC257390
Remote Similarity	0.6552	NPC471164
Remote Similarity	0.655	NPC316282
Remote Similarity	0.6548	NPC92803
Remote Similarity	0.6545	NPC474815
Remote Similarity	0.6534	NPC323798
Remote Similarity	0.6522	NPC93653
Remote Similarity	0.6509	NPC120251
Remote Similarity	0.6508	NPC73280
Remote Similarity	0.6497	NPC5630
Remote Similarity	0.6491	NPC162417
Remote Similarity	0.6491	NPC316104
Remote Similarity	0.6488	NPC209389
Remote Similarity	0.6486	NPC133470
Remote Similarity	0.6486	NPC191863
Remote Similarity	0.6486	NPC475983
Remote Similarity	0.6486	NPC289776
Remote Similarity	0.6485	NPC254698
Remote Similarity	0.6474	NPC470548
Remote Similarity	0.6467	NPC322433
Remote Similarity	0.6465	NPC478141
Remote Similarity	0.6458	NPC475094
Remote Similarity	0.6456	NPC181390
Remote Similarity	0.6444	NPC241392
Remote Similarity	0.6429	NPC87391
Remote Similarity	0.6425	NPC39822
Remote Similarity	0.6425	NPC478075
Remote Similarity	0.642	NPC472241
Remote Similarity	0.6418	NPC470787
Remote Similarity	0.6418	NPC472540
Remote Similarity	0.6418	NPC472539
Remote Similarity	0.6412	NPC314098
Remote Similarity	0.6404	NPC472242
Remote Similarity	0.64	NPC473821
Remote Similarity	0.64	NPC314252
Remote Similarity	0.6398	NPC88970
Remote Similarity	0.6386	NPC472541
Remote Similarity	0.6386	NPC472542
Remote Similarity	0.6386	NPC473814
Remote Similarity	0.6386	NPC78767
Remote Similarity	0.6386	NPC74153
Remote Similarity	0.6377	NPC225400
Remote Similarity	0.6368	NPC93390
Remote Similarity	0.6368	NPC471648
Remote Similarity	0.6359	NPC476098
Remote Similarity	0.6358	NPC473360
Remote Similarity	0.6346	NPC472538
Remote Similarity	0.6346	NPC471155
Remote Similarity	0.6346	NPC470786
Remote Similarity	0.6341	NPC471944
Remote Similarity	0.633	NPC471130
Remote Similarity	0.6316	NPC270241
Remote Similarity	0.6313	NPC119569
Remote Similarity	0.6313	NPC220851
Remote Similarity	0.6313	NPC16188
Remote Similarity	0.6308	NPC288305
Remote Similarity	0.6308	NPC27041
Remote Similarity	0.6307	NPC315051
Remote Similarity	0.6307	NPC181526
Remote Similarity	0.6307	NPC472243
Remote Similarity	0.6306	NPC477516
Remote Similarity	0.6302	NPC328611
Remote Similarity	0.6301	NPC266425
Remote Similarity	0.6296	NPC471652
Remote Similarity	0.6296	NPC160179
Remote Similarity	0.6294	NPC241025
Remote Similarity	0.6292	NPC478040
Remote Similarity	0.6287	NPC276517
Remote Similarity	0.6286	NPC242159
Remote Similarity	0.6286	NPC313694
Remote Similarity	0.628	NPC229353
Remote Similarity	0.6276	NPC470317
Remote Similarity	0.6269	NPC471743
Remote Similarity	0.6264	NPC173295
Remote Similarity	0.6264	NPC233702
Remote Similarity	0.6263	NPC66490
Remote Similarity	0.6257	NPC473804
Remote Similarity	0.6257	NPC194562
Remote Similarity	0.6256	NPC298320
Remote Similarity	0.6256	NPC122886
Remote Similarity	0.625	NPC192533
Remote Similarity	0.6243	NPC2672
Remote Similarity	0.6237	NPC14849
Remote Similarity	0.6236	NPC301702
Remote Similarity	0.623	NPC322283
Remote Similarity	0.6224	NPC270301
Remote Similarity	0.6221	NPC276657
Remote Similarity	0.6219	NPC203628
Remote Similarity	0.6212	NPC295158
Remote Similarity	0.6212	NPC235194
Remote Similarity	0.6205	NPC147298
Remote Similarity	0.6205	NPC182057
Remote Similarity	0.6205	NPC131450
Remote Similarity	0.6196	NPC222982
Remote Similarity	0.6195	NPC472284
Remote Similarity	0.618	NPC470301
Remote Similarity	0.6173	NPC271792
Remote Similarity	0.6173	NPC283810
Remote Similarity	0.617	NPC27904
Remote Similarity	0.6169	NPC174629
Remote Similarity	0.6169	NPC313293
Remote Similarity	0.6162	NPC471742
Remote Similarity	0.6161	NPC171787
Remote Similarity	0.6161	NPC100573
Remote Similarity	0.6161	NPC207686
Remote Similarity	0.6161	NPC207873
Remote Similarity	0.6158	NPC299582
Remote Similarity	0.6157	NPC126556
Remote Similarity	0.6154	NPC315829
Remote Similarity	0.615	NPC469428
Remote Similarity	0.6147	NPC323969
Remote Similarity	0.6146	NPC472118
Remote Similarity	0.6141	NPC314223
Remote Similarity	0.6141	NPC202198
Remote Similarity	0.6138	NPC257763
Remote Similarity	0.6136	NPC109580
Remote Similarity	0.6135	NPC45459
Remote Similarity	0.6135	NPC315491
Remote Similarity	0.6134	NPC248862
Remote Similarity	0.6134	NPC475594
Remote Similarity	0.6131	NPC268348
Remote Similarity	0.6126	NPC328649
Remote Similarity	0.6124	NPC295548
Remote Similarity	0.6121	NPC219087
Remote Similarity	0.6117	NPC100863
Remote Similarity	0.6117	NPC469243
Remote Similarity	0.6114	NPC16249
Remote Similarity	0.6114	NPC321428
Remote Similarity	0.6108	NPC130931
Remote Similarity	0.6108	NPC150323
Remote Similarity	0.6105	NPC63931
Remote Similarity	0.6103	NPC475607
Remote Similarity	0.6102	NPC122553
Remote Similarity	0.6102	NPC287358
Remote Similarity	0.6102	NPC43218
Remote Similarity	0.6099	NPC194740
Remote Similarity	0.6098	NPC303214
Remote Similarity	0.6094	NPC315388
Remote Similarity	0.6094	NPC33507
Remote Similarity	0.6091	NPC5167
Remote Similarity	0.6091	NPC475685
Remote Similarity	0.6089	NPC474059
Remote Similarity	0.6087	NPC317727
Remote Similarity	0.6085	NPC241794
Remote Similarity	0.6082	NPC475532
Remote Similarity	0.6082	NPC250476
Remote Similarity	0.6079	NPC477549
Remote Similarity	0.6078	NPC254957
Remote Similarity	0.6077	NPC471436
Remote Similarity	0.6077	NPC136002
Remote Similarity	0.6075	NPC294375
Remote Similarity	0.6075	NPC9894
Remote Similarity	0.6071	NPC474081
Remote Similarity	0.6069	NPC472245
Remote Similarity	0.6067	NPC315224
Remote Similarity	0.6066	NPC254798
Remote Similarity	0.6066	NPC175602
Remote Similarity	0.6065	NPC298449
Remote Similarity	0.6058	NPC213308
Remote Similarity	0.6056	NPC325297
Remote Similarity	0.6054	NPC157931
Remote Similarity	0.6051	NPC165285
Remote Similarity	0.6051	NPC17698
Remote Similarity	0.6049	NPC243626
Remote Similarity	0.6049	NPC230313
Remote Similarity	0.6048	NPC473460
Remote Similarity	0.6047	NPC305717

Drug Structure

NPD1544 OpenBabel08211701082D 25 27 0 0 0 0 0 0 0 0999 V2000 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 -0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 -1.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 2.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 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 -3.5878 2.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 -2.6551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 24 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 21 23 2 0 0 0 0 22 23 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001995
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	332.05
ALogP	-2.3569
MLogP	2.23
XLogP	1.367
HDA	6
HBD	2
Rotatable Bonds	5
TPSA	112.16
RO5 Violation	0