NPASS drugs

Drug Information

Drug ID:	NPD5414
Drug Name:	Zstk-474
Molecular Formula:	C23H17NOS
Canonical SMILES:	Cc1ccc(cc1)C1Sc2ccccc2N=C2C1=C(O)c1c2cccc1
Standard InCHI:	InChI=1S/C23H17NOS/c1-14-10-12-15(13-11-14)23-20-21(16-6-2-3-7-17(16)22(20)25)24-18-8-4-5-9-19(18)26-23/h2-13,23,25H,1H3
Standard InCHIKey:	SFUWDBKYNKBXQU-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5414

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	237
0.1-0.2	1469
0.2-0.3	6780
0.3-0.4	9841
0.4-0.5	10807
0.5-0.6	1710
0.6-0.7	46
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	0.6731	NPC184437
Remote Similarity	0.6712	NPC147957
Remote Similarity	0.6516	NPC197680
Remote Similarity	0.6516	NPC259098
Remote Similarity	0.6514	NPC288430
Remote Similarity	0.6434	NPC37584
Remote Similarity	0.6429	NPC325013
Remote Similarity	0.6346	NPC476950
Remote Similarity	0.6341	NPC470090
Remote Similarity	0.631	NPC321617
Remote Similarity	0.6268	NPC178681
Remote Similarity	0.625	NPC254798
Remote Similarity	0.6234	NPC109151
Remote Similarity	0.6207	NPC103250
Remote Similarity	0.6181	NPC211551
Remote Similarity	0.6175	NPC265383
Remote Similarity	0.6141	NPC260118
Remote Similarity	0.6136	NPC476231
Remote Similarity	0.6133	NPC470550
Remote Similarity	0.6133	NPC205652
Remote Similarity	0.6108	NPC215747
Remote Similarity	0.6108	NPC192939
Remote Similarity	0.6108	NPC311936
Remote Similarity	0.6101	NPC101372
Remote Similarity	0.6098	NPC126637
Remote Similarity	0.6092	NPC477889
Remote Similarity	0.6089	NPC471741
Remote Similarity	0.6087	NPC476687
Remote Similarity	0.6087	NPC249662
Remote Similarity	0.6087	NPC476685
Remote Similarity	0.6087	NPC476689
Remote Similarity	0.6075	NPC119579
Remote Similarity	0.6071	NPC477890
Remote Similarity	0.6065	NPC273830
Remote Similarity	0.6061	NPC153007
Remote Similarity	0.6045	NPC191863
Remote Similarity	0.6045	NPC133470
Remote Similarity	0.6045	NPC289776
Remote Similarity	0.6043	NPC476319
Remote Similarity	0.6043	NPC28425
Remote Similarity	0.6036	NPC470824
Remote Similarity	0.6028	NPC33168
Remote Similarity	0.6012	NPC184161
Remote Similarity	0.6	NPC168486
Remote Similarity	0.6	NPC222592
Remote Similarity	0.6	NPC166667
Remote Similarity	0.5988	NPC314113
Remote Similarity	0.5962	NPC86966
Remote Similarity	0.5957	NPC276060
Remote Similarity	0.5954	NPC322283
Remote Similarity	0.5951	NPC3202
Remote Similarity	0.5947	NPC128751
Remote Similarity	0.5946	NPC153690
Remote Similarity	0.5943	NPC18614
Remote Similarity	0.5932	NPC291359
Remote Similarity	0.5928	NPC243162
Remote Similarity	0.5922	NPC159319
Remote Similarity	0.5917	NPC473922
Remote Similarity	0.5916	NPC106833
Remote Similarity	0.5916	NPC469497
Remote Similarity	0.5916	NPC296742
Remote Similarity	0.5915	NPC132847
Remote Similarity	0.5909	NPC10875
Remote Similarity	0.5909	NPC10730
Remote Similarity	0.5897	NPC112823
Remote Similarity	0.5897	NPC317564
Remote Similarity	0.5895	NPC219170
Remote Similarity	0.5895	NPC180253
Remote Similarity	0.5895	NPC69213
Remote Similarity	0.5886	NPC52475
Remote Similarity	0.5882	NPC222982
Remote Similarity	0.5879	NPC477888
Remote Similarity	0.5878	NPC76327
Remote Similarity	0.5866	NPC47298
Remote Similarity	0.5866	NPC315214
Remote Similarity	0.5864	NPC226662
Remote Similarity	0.5864	NPC22928
Remote Similarity	0.5864	NPC224293
Remote Similarity	0.586	NPC324702
Remote Similarity	0.5856	NPC19555
Remote Similarity	0.5856	NPC278887
Remote Similarity	0.5844	NPC82963
Remote Similarity	0.5839	NPC96224
Remote Similarity	0.5839	NPC24101
Remote Similarity	0.5839	NPC198747
Remote Similarity	0.5838	NPC471743
Remote Similarity	0.5833	NPC112676
Remote Similarity	0.5833	NPC32028
Remote Similarity	0.5833	NPC43275
Remote Similarity	0.5827	NPC78154
Remote Similarity	0.5824	NPC60553
Remote Similarity	0.5824	NPC44161
Remote Similarity	0.5816	NPC476483
Remote Similarity	0.5815	NPC471294
Remote Similarity	0.5813	NPC205946
Remote Similarity	0.5813	NPC4974
Remote Similarity	0.581	NPC306366
Remote Similarity	0.5806	NPC38458
Remote Similarity	0.5806	NPC311737
Remote Similarity	0.5805	NPC288445
Remote Similarity	0.5802	NPC278451
Remote Similarity	0.5801	NPC204179
Remote Similarity	0.58	NPC255721
Remote Similarity	0.5795	NPC471132
Remote Similarity	0.5793	NPC313466
Remote Similarity	0.5792	NPC257354
Remote Similarity	0.5787	NPC26850
Remote Similarity	0.5786	NPC471315
Remote Similarity	0.5786	NPC471314
Remote Similarity	0.5781	NPC246700
Remote Similarity	0.5773	NPC141915
Remote Similarity	0.5773	NPC280964
Remote Similarity	0.5773	NPC114335
Remote Similarity	0.5769	NPC98187
Remote Similarity	0.5765	NPC205403
Remote Similarity	0.5763	NPC114808
Remote Similarity	0.5762	NPC9336
Remote Similarity	0.5762	NPC474149
Remote Similarity	0.5756	NPC477556
Remote Similarity	0.5755	NPC470877
Remote Similarity	0.5753	NPC473432
Remote Similarity	0.5753	NPC318154
Remote Similarity	0.5752	NPC187036
Remote Similarity	0.575	NPC317758
Remote Similarity	0.5745	NPC198339
Remote Similarity	0.5741	NPC478079
Remote Similarity	0.5738	NPC24990
Remote Similarity	0.5737	NPC190007
Remote Similarity	0.5732	NPC316746
Remote Similarity	0.573	NPC477156
Remote Similarity	0.573	NPC141353
Remote Similarity	0.573	NPC474409
Remote Similarity	0.573	NPC477157
Remote Similarity	0.573	NPC259545
Remote Similarity	0.5723	NPC470579
Remote Similarity	0.5722	NPC235628
Remote Similarity	0.5714	NPC29472
Remote Similarity	0.5714	NPC74936
Remote Similarity	0.5714	NPC471307
Remote Similarity	0.5714	NPC471130
Remote Similarity	0.5714	NPC159178
Remote Similarity	0.5714	NPC209764
Remote Similarity	0.5714	NPC78041
Remote Similarity	0.5714	NPC121872
Remote Similarity	0.5714	NPC474926
Remote Similarity	0.5714	NPC141139
Remote Similarity	0.5714	NPC19856
Remote Similarity	0.5707	NPC94943
Remote Similarity	0.5705	NPC192209
Remote Similarity	0.5705	NPC231705
Remote Similarity	0.5695	NPC258056
Remote Similarity	0.5695	NPC65855
Remote Similarity	0.5695	NPC292758
Remote Similarity	0.5692	NPC294244
Remote Similarity	0.5691	NPC88363
Remote Similarity	0.5691	NPC88970
Remote Similarity	0.5678	NPC476175
Remote Similarity	0.5676	NPC158129
Remote Similarity	0.5671	NPC473417
Remote Similarity	0.5669	NPC264580
Remote Similarity	0.5667	NPC142297
Remote Similarity	0.5665	NPC116519
Remote Similarity	0.5657	NPC300596
Remote Similarity	0.5657	NPC237649
Remote Similarity	0.5652	NPC154293
Remote Similarity	0.565	NPC219383
Remote Similarity	0.5649	NPC1986
Remote Similarity	0.5649	NPC715
Remote Similarity	0.5649	NPC474544
Remote Similarity	0.5648	NPC238242
Remote Similarity	0.5647	NPC472243
Remote Similarity	0.5646	NPC51015
Remote Similarity	0.5645	NPC313791
Remote Similarity	0.5645	NPC97525
Remote Similarity	0.5644	NPC210950
Remote Similarity	0.5644	NPC199738
Remote Similarity	0.5638	NPC243601
Remote Similarity	0.5636	NPC126859
Remote Similarity	0.5636	NPC89769
Remote Similarity	0.5636	NPC259665
Remote Similarity	0.5635	NPC195314
Remote Similarity	0.5632	NPC472100
Remote Similarity	0.5629	NPC11554
Remote Similarity	0.5625	NPC313886
Remote Similarity	0.5622	NPC126481
Remote Similarity	0.5618	NPC26872
Remote Similarity	0.5618	NPC161108
Remote Similarity	0.5616	NPC275104
Remote Similarity	0.5613	NPC118202
Remote Similarity	0.5612	NPC473031
Remote Similarity	0.561	NPC268763
Remote Similarity	0.561	NPC66177
Remote Similarity	0.561	NPC8305
Remote Similarity	0.5608	NPC474041
Remote Similarity	0.5608	NPC232340
Remote Similarity	0.5608	NPC472331
Remote Similarity	0.5608	NPC126515
Remote Similarity	0.5608	NPC274002
Remote Similarity	0.5607	NPC311330
Remote Similarity	0.5607	NPC472103

Drug Structure

NPD5414 OpenBabel08211708292D 27 31 0 0 1 0 0 0 0 0999 V2000 -3.3894 -2.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8180 -3.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 -3.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 2.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 2.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -2.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 -3.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3677 1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5233 -1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -2.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 -2.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5233 -2.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 -1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4322 -2.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 -2.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7219 0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 -1.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -2.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0747 -0.9972 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2219 -0.3349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 -3.1360 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 0.1579 -4.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 18 2 0 0 0 0 9 19 2 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	355.10
ALogP	0.7857
MLogP	3.66
XLogP	7.78
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	57.89
RO5 Violation	1