NPASS drugs

Drug Information

Drug ID:	NPD4495
Drug Name:	Gs-9667
Molecular Formula:	C21H24FN5O4S
Canonical SMILES:	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N[C@@H]1CCC[C@H]1O)CSc1ccccc1F
Standard InCHI:	InChI=1S/C21H24FN5O4S/c22-11-4-1-2-7-15(11)32-8-14-17(29)18(30)21(31-14)27-10-25-16-19(23-9-24-20(16)27)26-12-5-3-6-13(12)28/h1-2,4,7,9-10,12-14,17-18,21,28-30H,3,5-6,8H2,(H,23,24,26)/t12-,13-,14-,17-,18-,21-/m1/s1
Standard InCHIKey:	IZRXENCTXNMAMI-DIJFLQFKSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4495

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	383
0.1-0.2	7927
0.2-0.3	16484
0.3-0.4	3151
0.4-0.5	2227
0.5-0.6	627
0.6-0.7	78
0.7-0.8	13
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	0.7674	NPC250178
Intermediate Similarity	0.7647	NPC195140
Intermediate Similarity	0.7473	NPC328479
Intermediate Similarity	0.7411	NPC160666
Intermediate Similarity	0.7268	NPC324484
Intermediate Similarity	0.7231	NPC325906
Intermediate Similarity	0.7225	NPC239737
Intermediate Similarity	0.7219	NPC136349
Intermediate Similarity	0.72	NPC107160
Intermediate Similarity	0.7181	NPC21461
Intermediate Similarity	0.7095	NPC150447
Intermediate Similarity	0.7087	NPC313514
Intermediate Similarity	0.7013	NPC158055
Remote Similarity	0.6915	NPC21448
Remote Similarity	0.6915	NPC107374
Remote Similarity	0.6915	NPC156461
Remote Similarity	0.6878	NPC189068
Remote Similarity	0.6878	NPC164665
Remote Similarity	0.6842	NPC309832
Remote Similarity	0.6842	NPC219313
Remote Similarity	0.6842	NPC269827
Remote Similarity	0.6823	NPC150853
Remote Similarity	0.6809	NPC229974
Remote Similarity	0.6791	NPC317821
Remote Similarity	0.6791	NPC161659
Remote Similarity	0.6791	NPC209525
Remote Similarity	0.6753	NPC472816
Remote Similarity	0.672	NPC314152
Remote Similarity	0.6718	NPC212551
Remote Similarity	0.6718	NPC302778
Remote Similarity	0.6701	NPC185991
Remote Similarity	0.6701	NPC85689
Remote Similarity	0.6701	NPC211025
Remote Similarity	0.6684	NPC174802
Remote Similarity	0.6667	NPC207633
Remote Similarity	0.6667	NPC321814
Remote Similarity	0.665	NPC224076
Remote Similarity	0.665	NPC189261
Remote Similarity	0.6633	NPC130586
Remote Similarity	0.6633	NPC164952
Remote Similarity	0.6632	NPC121222
Remote Similarity	0.6616	NPC316618
Remote Similarity	0.6616	NPC226245
Remote Similarity	0.6615	NPC161224
Remote Similarity	0.6569	NPC290959
Remote Similarity	0.6535	NPC323091
Remote Similarity	0.6522	NPC326529
Remote Similarity	0.6515	NPC469975
Remote Similarity	0.649	NPC324198
Remote Similarity	0.649	NPC319100
Remote Similarity	0.6488	NPC326082
Remote Similarity	0.6486	NPC103388
Remote Similarity	0.6474	NPC129756
Remote Similarity	0.6471	NPC469308
Remote Similarity	0.6442	NPC313897
Remote Similarity	0.6439	NPC125659
Remote Similarity	0.6439	NPC168702
Remote Similarity	0.64	NPC52238
Remote Similarity	0.6368	NPC93365
Remote Similarity	0.6368	NPC311197
Remote Similarity	0.6368	NPC313754
Remote Similarity	0.6368	NPC54320
Remote Similarity	0.6286	NPC39092
Remote Similarity	0.625	NPC33996
Remote Similarity	0.6232	NPC33382
Remote Similarity	0.6223	NPC238945
Remote Similarity	0.6207	NPC120070
Remote Similarity	0.6185	NPC324815
Remote Similarity	0.6179	NPC315715
Remote Similarity	0.6161	NPC314557
Remote Similarity	0.6154	NPC261595
Remote Similarity	0.6146	NPC320818
Remote Similarity	0.6143	NPC222174
Remote Similarity	0.6137	NPC50511
Remote Similarity	0.6132	NPC317054
Remote Similarity	0.6129	NPC316756
Remote Similarity	0.6124	NPC321458
Remote Similarity	0.6124	NPC324033
Remote Similarity	0.612	NPC314774
Remote Similarity	0.612	NPC315126
Remote Similarity	0.608	NPC477420
Remote Similarity	0.608	NPC477418
Remote Similarity	0.6074	NPC115595
Remote Similarity	0.6052	NPC471603
Remote Similarity	0.6041	NPC315642
Remote Similarity	0.6041	NPC74306
Remote Similarity	0.6017	NPC71238
Remote Similarity	0.6009	NPC24589
Remote Similarity	0.6008	NPC69843
Remote Similarity	0.6	NPC282458
Remote Similarity	0.6	NPC78941
Remote Similarity	0.5965	NPC276373
Remote Similarity	0.5949	NPC79386
Remote Similarity	0.594	NPC54981
Remote Similarity	0.5939	NPC5802
Remote Similarity	0.5935	NPC63279
Remote Similarity	0.5934	NPC130570
Remote Similarity	0.5928	NPC262926
Remote Similarity	0.5913	NPC157821
Remote Similarity	0.5911	NPC297642
Remote Similarity	0.5897	NPC61198
Remote Similarity	0.5894	NPC89987
Remote Similarity	0.5861	NPC476492
Remote Similarity	0.5856	NPC314056
Remote Similarity	0.5854	NPC321052
Remote Similarity	0.5847	NPC223223
Remote Similarity	0.5823	NPC282247
Remote Similarity	0.5821	NPC274384
Remote Similarity	0.5821	NPC478012
Remote Similarity	0.5821	NPC478011
Remote Similarity	0.5821	NPC89147
Remote Similarity	0.5808	NPC474767
Remote Similarity	0.5799	NPC314176
Remote Similarity	0.5797	NPC472834
Remote Similarity	0.5789	NPC478013
Remote Similarity	0.5779	NPC19170
Remote Similarity	0.5771	NPC171393
Remote Similarity	0.5771	NPC295452
Remote Similarity	0.5766	NPC62510
Remote Similarity	0.5766	NPC165743
Remote Similarity	0.5764	NPC42483
Remote Similarity	0.575	NPC186619
Remote Similarity	0.5747	NPC472109
Remote Similarity	0.5747	NPC472110
Remote Similarity	0.5745	NPC477633
Remote Similarity	0.5745	NPC314957
Remote Similarity	0.5744	NPC324009
Remote Similarity	0.5743	NPC317746
Remote Similarity	0.5738	NPC64216
Remote Similarity	0.5738	NPC320968
Remote Similarity	0.5726	NPC474877
Remote Similarity	0.5726	NPC475969
Remote Similarity	0.5726	NPC475859
Remote Similarity	0.5722	NPC104011
Remote Similarity	0.572	NPC471506
Remote Similarity	0.5714	NPC313884
Remote Similarity	0.5714	NPC232408
Remote Similarity	0.5714	NPC98371
Remote Similarity	0.5714	NPC64705
Remote Similarity	0.5714	NPC319221
Remote Similarity	0.5709	NPC297862
Remote Similarity	0.5708	NPC14590
Remote Similarity	0.5703	NPC41982
Remote Similarity	0.5693	NPC251233
Remote Similarity	0.5693	NPC318590
Remote Similarity	0.5693	NPC211820
Remote Similarity	0.569	NPC54744
Remote Similarity	0.569	NPC54537
Remote Similarity	0.5689	NPC472289
Remote Similarity	0.5685	NPC477175
Remote Similarity	0.5685	NPC470730
Remote Similarity	0.5685	NPC470729
Remote Similarity	0.5685	NPC477176
Remote Similarity	0.5684	NPC314930
Remote Similarity	0.5684	NPC214827
Remote Similarity	0.5678	NPC30326
Remote Similarity	0.5677	NPC292361
Remote Similarity	0.5676	NPC163055
Remote Similarity	0.5672	NPC477417
Remote Similarity	0.5672	NPC477419
Remote Similarity	0.5665	NPC177169
Remote Similarity	0.5665	NPC182507
Remote Similarity	0.5663	NPC477177
Remote Similarity	0.5663	NPC57279
Remote Similarity	0.5656	NPC473585
Remote Similarity	0.5639	NPC210123
Remote Similarity	0.5633	NPC253987
Remote Similarity	0.5625	NPC477796
Remote Similarity	0.5625	NPC49051
Remote Similarity	0.5625	NPC282531
Remote Similarity	0.5625	NPC477806
Remote Similarity	0.5625	NPC477795
Remote Similarity	0.5625	NPC265111
Remote Similarity	0.5625	NPC477805
Remote Similarity	0.5622	NPC216159
Remote Similarity	0.562	NPC472068
Remote Similarity	0.562	NPC267811
Remote Similarity	0.5613	NPC138018
Remote Similarity	0.5612	NPC475024
Remote Similarity	0.5611	NPC133261
Remote Similarity	0.5611	NPC141377
Remote Similarity	0.561	NPC476817
Remote Similarity	0.5607	NPC242923

Drug Structure

NPD4495 OpenBabel08211705262D 36 40 0 0 1 0 0 0 0 0999 V2000 5.2437 1.0933 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 -7.3167 -2.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7290 -1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7290 -3.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 -2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1637 0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7779 -1.7439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7779 -2.7439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0553 -1.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3328 -1.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6456 1.5933 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9508 -2.5573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 -2.3763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1418 0.0195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 -1.1561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -0.6386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 -3.3316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 -2.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -2.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0734 -0.1616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0734 -4.3262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.7614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 -3.3317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 15 2 0 0 0 0 8 32 1 0 0 0 0 9 23 2 0 0 0 0 9 24 1 0 0 0 0 10 25 2 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 1 0 0 0 13 28 1 6 0 0 0 14 8 1 6 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 1 0 0 0 18 21 1 0 0 0 0 18 30 1 1 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 27 1 0 0 0 0 21 27 1 6 0 0 0 21 31 1 0 0 0 0 26 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001764
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11561692
ChEBI
CAS Number

Drug Properties

Molecular Weight	461.15
ALogP	-1.8441
MLogP	2.56
XLogP	2.366
HDA	9
HBD	4
Rotatable Bonds	10
TPSA	150.85
RO5 Violation	0