NPASS drugs

Drug Information

Drug ID:	NPD2425
Drug Name:	UC-781
Molecular Formula:	C17H18ClNO2S
Canonical SMILES:	CC(=CCOc1cc(ccc1Cl)N=C(c1ccoc1C)S)C
Standard InCHI:	InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)
Standard InCHIKey:	YZHIXLCGPOTQNB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2425

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	246
0.1-0.2	2874
0.2-0.3	9405
0.3-0.4	2749
0.4-0.5	13201
0.5-0.6	2368
0.6-0.7	47
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	0.6757	NPC471652
Remote Similarity	0.6597	NPC9475
Remote Similarity	0.6561	NPC471648
Remote Similarity	0.6436	NPC299582
Remote Similarity	0.6378	NPC272375
Remote Similarity	0.6377	NPC41216
Remote Similarity	0.6332	NPC232872
Remote Similarity	0.6274	NPC269367
Remote Similarity	0.6269	NPC73280
Remote Similarity	0.6244	NPC28368
Remote Similarity	0.623	NPC314861
Remote Similarity	0.6229	NPC169766
Remote Similarity	0.621	NPC198503
Remote Similarity	0.6209	NPC249583
Remote Similarity	0.6207	NPC477645
Remote Similarity	0.6193	NPC298436
Remote Similarity	0.6188	NPC45389
Remote Similarity	0.618	NPC471316
Remote Similarity	0.6166	NPC269383
Remote Similarity	0.6166	NPC151030
Remote Similarity	0.6157	NPC16066
Remote Similarity	0.6136	NPC297584
Remote Similarity	0.6118	NPC90577
Remote Similarity	0.6117	NPC471649
Remote Similarity	0.6111	NPC226914
Remote Similarity	0.6103	NPC41382
Remote Similarity	0.608	NPC208022
Remote Similarity	0.6065	NPC310211
Remote Similarity	0.6065	NPC308137
Remote Similarity	0.6063	NPC329830
Remote Similarity	0.6056	NPC471653
Remote Similarity	0.6054	NPC97746
Remote Similarity	0.6049	NPC469961
Remote Similarity	0.6029	NPC174629
Remote Similarity	0.6024	NPC205523
Remote Similarity	0.6021	NPC231862
Remote Similarity	0.6021	NPC93653
Remote Similarity	0.602	NPC49315
Remote Similarity	0.6019	NPC146418
Remote Similarity	0.6018	NPC274268
Remote Similarity	0.6018	NPC150239
Remote Similarity	0.6012	NPC206007
Remote Similarity	0.6012	NPC21831
Remote Similarity	0.6012	NPC187547
Remote Similarity	0.601	NPC315631
Remote Similarity	0.601	NPC469830
Remote Similarity	0.6	NPC264782
Remote Similarity	0.5991	NPC264176
Remote Similarity	0.5989	NPC201370
Remote Similarity	0.5989	NPC11173
Remote Similarity	0.5989	NPC473983
Remote Similarity	0.5981	NPC4687
Remote Similarity	0.5981	NPC234933
Remote Similarity	0.5981	NPC198160
Remote Similarity	0.5978	NPC473874
Remote Similarity	0.5967	NPC160747
Remote Similarity	0.596	NPC473432
Remote Similarity	0.596	NPC8467
Remote Similarity	0.5957	NPC219383
Remote Similarity	0.5955	NPC313327
Remote Similarity	0.5952	NPC241263
Remote Similarity	0.5952	NPC312525
Remote Similarity	0.5952	NPC217180
Remote Similarity	0.595	NPC45112
Remote Similarity	0.595	NPC271958
Remote Similarity	0.595	NPC263507
Remote Similarity	0.595	NPC134413
Remote Similarity	0.5949	NPC471651
Remote Similarity	0.5946	NPC471647
Remote Similarity	0.5946	NPC471646
Remote Similarity	0.5935	NPC45190
Remote Similarity	0.5934	NPC86087
Remote Similarity	0.593	NPC283152
Remote Similarity	0.5928	NPC46561
Remote Similarity	0.5928	NPC247803
Remote Similarity	0.5928	NPC131885
Remote Similarity	0.5922	NPC1820
Remote Similarity	0.5922	NPC28510
Remote Similarity	0.5914	NPC290404
Remote Similarity	0.5907	NPC57105
Remote Similarity	0.5905	NPC112937
Remote Similarity	0.5901	NPC208084
Remote Similarity	0.5897	NPC127362
Remote Similarity	0.5897	NPC238430
Remote Similarity	0.5885	NPC108847
Remote Similarity	0.5882	NPC137710
Remote Similarity	0.5872	NPC87413
Remote Similarity	0.5871	NPC85613
Remote Similarity	0.5871	NPC5167
Remote Similarity	0.5868	NPC252004
Remote Similarity	0.5866	NPC266425
Remote Similarity	0.5856	NPC307682
Remote Similarity	0.5852	NPC217176
Remote Similarity	0.5852	NPC122235
Remote Similarity	0.5851	NPC470019
Remote Similarity	0.5845	NPC116178
Remote Similarity	0.5842	NPC118776
Remote Similarity	0.5842	NPC288305
Remote Similarity	0.5842	NPC26872
Remote Similarity	0.5842	NPC270301
Remote Similarity	0.5838	NPC182475
Remote Similarity	0.5833	NPC473007
Remote Similarity	0.5818	NPC217903
Remote Similarity	0.5818	NPC9336
Remote Similarity	0.5818	NPC321166
Remote Similarity	0.5813	NPC86678
Remote Similarity	0.5812	NPC58661
Remote Similarity	0.5812	NPC49583
Remote Similarity	0.5811	NPC169402
Remote Similarity	0.5806	NPC80928
Remote Similarity	0.5805	NPC118853
Remote Similarity	0.5805	NPC315632
Remote Similarity	0.5803	NPC473194
Remote Similarity	0.5801	NPC265793
Remote Similarity	0.5799	NPC187501
Remote Similarity	0.5799	NPC316062
Remote Similarity	0.5797	NPC471593
Remote Similarity	0.5796	NPC205372
Remote Similarity	0.5795	NPC141059
Remote Similarity	0.5794	NPC6786
Remote Similarity	0.5794	NPC15987
Remote Similarity	0.5794	NPC295898
Remote Similarity	0.5792	NPC130976
Remote Similarity	0.5792	NPC283810
Remote Similarity	0.5792	NPC50562
Remote Similarity	0.5792	NPC116238
Remote Similarity	0.5792	NPC106688
Remote Similarity	0.5792	NPC70092
Remote Similarity	0.5789	NPC4898
Remote Similarity	0.5787	NPC472287
Remote Similarity	0.5787	NPC472286
Remote Similarity	0.5781	NPC315257
Remote Similarity	0.5781	NPC10730
Remote Similarity	0.5781	NPC10875
Remote Similarity	0.5778	NPC132308
Remote Similarity	0.5774	NPC292036
Remote Similarity	0.5771	NPC179287
Remote Similarity	0.5766	NPC67658
Remote Similarity	0.5762	NPC198401
Remote Similarity	0.5756	NPC263835
Remote Similarity	0.5756	NPC313886
Remote Similarity	0.5755	NPC72211
Remote Similarity	0.5754	NPC475092
Remote Similarity	0.5751	NPC26850
Remote Similarity	0.575	NPC156768
Remote Similarity	0.5745	NPC315829
Remote Similarity	0.5742	NPC114039
Remote Similarity	0.5742	NPC473004
Remote Similarity	0.5742	NPC204970
Remote Similarity	0.5742	NPC206109
Remote Similarity	0.574	NPC28054
Remote Similarity	0.5739	NPC83301
Remote Similarity	0.5738	NPC208170
Remote Similarity	0.5738	NPC64157
Remote Similarity	0.5738	NPC216149
Remote Similarity	0.5738	NPC319645
Remote Similarity	0.5738	NPC278832
Remote Similarity	0.5738	NPC188400
Remote Similarity	0.5733	NPC225279
Remote Similarity	0.5731	NPC243704
Remote Similarity	0.573	NPC50583
Remote Similarity	0.5729	NPC310894
Remote Similarity	0.5728	NPC194040
Remote Similarity	0.5726	NPC240384
Remote Similarity	0.5722	NPC473982
Remote Similarity	0.5722	NPC470392
Remote Similarity	0.5721	NPC140296
Remote Similarity	0.5721	NPC288759
Remote Similarity	0.5721	NPC168153
Remote Similarity	0.5721	NPC473008
Remote Similarity	0.5721	NPC286195
Remote Similarity	0.5714	NPC227033
Remote Similarity	0.5714	NPC196708
Remote Similarity	0.5714	NPC300156
Remote Similarity	0.5714	NPC209858
Remote Similarity	0.5714	NPC226794
Remote Similarity	0.5708	NPC280799
Remote Similarity	0.5699	NPC282294
Remote Similarity	0.5698	NPC67345
Remote Similarity	0.5698	NPC256369
Remote Similarity	0.5698	NPC244862
Remote Similarity	0.5697	NPC473356
Remote Similarity	0.5697	NPC471521
Remote Similarity	0.5695	NPC152768
Remote Similarity	0.5695	NPC148183
Remote Similarity	0.5692	NPC473193
Remote Similarity	0.5689	NPC54626
Remote Similarity	0.5689	NPC57879
Remote Similarity	0.5689	NPC168209
Remote Similarity	0.5688	NPC321428
Remote Similarity	0.5682	NPC325013
Remote Similarity	0.5682	NPC471074
Remote Similarity	0.5682	NPC205946
Remote Similarity	0.5682	NPC473885
Remote Similarity	0.5681	NPC100863
Remote Similarity	0.568	NPC472606
Remote Similarity	0.568	NPC241025
Remote Similarity	0.5678	NPC473196
Remote Similarity	0.5678	NPC168922
Remote Similarity	0.5676	NPC314113

Drug Structure

NPD2425 OpenBabel08211702172D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.3301 0.5000 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 5.4516 -0.8849 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 0.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 21 1 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 3 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010847
DrugBank	DB05871
ChEMBL	CHEMBL54893
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number	178870-32-1

Drug Properties

Molecular Weight	335.07
ALogP	2.9891
MLogP	2.78
XLogP	4.731
HDA	1
HBD	0
Rotatable Bonds	10
TPSA	73.53
RO5 Violation	0