NPASS drugs

Drug Information

Drug ID:	NPD7681
Drug Name:
Molecular Formula:	C32H33ClN6O5S2
Canonical SMILES:	Clc1ccc(cc1)S(=O)(=O)CCCc1ccc(c(c1)[N-]C(=O)c1cccc(c1)OCc1scc(n1)C(C)(C)C)OCc1n[nH]nn1
Standard InCHI:	InChI=1S/C32H33ClN6O5S2/c1-32(2,3)28-20-45-30(35-28)19-43-24-8-4-7-22(17-24)31(40)34-26-16-21(9-14-27(26)44-18-29-36-38-39-37-29)6-5-15-46(41,42)25-12-10-23(33)11-13-25/h4,7-14,16-17,20H,5-6,15,18-19H2,1-3H3,(H2,34,36,37,38,39,40)/p-1
Standard InCHIKey:	KNEHEOGYSXITSF-UHFFFAOYSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7681

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	578
0.1-0.2	3317
0.2-0.3	9759
0.3-0.4	7517
0.4-0.5	8703
0.5-0.6	992
0.6-0.7	24
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	0.6353	NPC257511
Remote Similarity	0.6283	NPC315822
Remote Similarity	0.6227	NPC39370
Remote Similarity	0.6213	NPC473186
Remote Similarity	0.6203	NPC225279
Remote Similarity	0.62	NPC315061
Remote Similarity	0.6187	NPC315411
Remote Similarity	0.6154	NPC475196
Remote Similarity	0.6122	NPC251036
Remote Similarity	0.6122	NPC38237
Remote Similarity	0.6117	NPC474688
Remote Similarity	0.6097	NPC144452
Remote Similarity	0.609	NPC230683
Remote Similarity	0.6085	NPC72715
Remote Similarity	0.6066	NPC257851
Remote Similarity	0.6044	NPC274640
Remote Similarity	0.6023	NPC187501
Remote Similarity	0.6021	NPC185197
Remote Similarity	0.6008	NPC14877
Remote Similarity	0.6008	NPC475350
Remote Similarity	0.6008	NPC145178
Remote Similarity	0.6007	NPC131885
Remote Similarity	0.6	NPC75498
Remote Similarity	0.6	NPC475844
Remote Similarity	0.5985	NPC199667
Remote Similarity	0.5985	NPC208084
Remote Similarity	0.5947	NPC473181
Remote Similarity	0.5918	NPC39500
Remote Similarity	0.5899	NPC329631
Remote Similarity	0.5891	NPC140296
Remote Similarity	0.5872	NPC313966
Remote Similarity	0.5872	NPC314254
Remote Similarity	0.5863	NPC49547
Remote Similarity	0.5855	NPC470018
Remote Similarity	0.5844	NPC470900
Remote Similarity	0.5839	NPC161801
Remote Similarity	0.5839	NPC205372
Remote Similarity	0.5836	NPC16066
Remote Similarity	0.5833	NPC67401
Remote Similarity	0.5833	NPC473188
Remote Similarity	0.5833	NPC74575
Remote Similarity	0.583	NPC184408
Remote Similarity	0.5827	NPC475253
Remote Similarity	0.5824	NPC280799
Remote Similarity	0.5821	NPC473180
Remote Similarity	0.5821	NPC34770
Remote Similarity	0.5818	NPC179287
Remote Similarity	0.581	NPC166712
Remote Similarity	0.5806	NPC477516
Remote Similarity	0.5806	NPC196718
Remote Similarity	0.5805	NPC269367
Remote Similarity	0.5795	NPC172355
Remote Similarity	0.5795	NPC471614
Remote Similarity	0.5792	NPC108847
Remote Similarity	0.5789	NPC208364
Remote Similarity	0.5782	NPC51388
Remote Similarity	0.5779	NPC316110
Remote Similarity	0.5779	NPC315893
Remote Similarity	0.5779	NPC313587
Remote Similarity	0.5776	NPC157931
Remote Similarity	0.5771	NPC474701
Remote Similarity	0.5769	NPC208522
Remote Similarity	0.5763	NPC209981
Remote Similarity	0.5762	NPC94157
Remote Similarity	0.5761	NPC471615
Remote Similarity	0.5751	NPC298436
Remote Similarity	0.575	NPC102593
Remote Similarity	0.5749	NPC58209
Remote Similarity	0.5745	NPC473187
Remote Similarity	0.5741	NPC324361
Remote Similarity	0.574	NPC153467
Remote Similarity	0.5738	NPC314222
Remote Similarity	0.5738	NPC196449
Remote Similarity	0.5736	NPC473422
Remote Similarity	0.5735	NPC293151
Remote Similarity	0.573	NPC323969
Remote Similarity	0.573	NPC470889
Remote Similarity	0.573	NPC470280
Remote Similarity	0.5725	NPC314633
Remote Similarity	0.5724	NPC240384
Remote Similarity	0.5724	NPC472789
Remote Similarity	0.5714	NPC228206
Remote Similarity	0.5714	NPC45190
Remote Similarity	0.571	NPC9482
Remote Similarity	0.5709	NPC173250
Remote Similarity	0.5709	NPC198503
Remote Similarity	0.5705	NPC470042
Remote Similarity	0.5705	NPC227824
Remote Similarity	0.57	NPC472589
Remote Similarity	0.57	NPC53534
Remote Similarity	0.5699	NPC194740
Remote Similarity	0.5699	NPC471762
Remote Similarity	0.5698	NPC475774
Remote Similarity	0.5697	NPC470901
Remote Similarity	0.5697	NPC216507
Remote Similarity	0.5693	NPC473179
Remote Similarity	0.5693	NPC288987
Remote Similarity	0.5692	NPC198401
Remote Similarity	0.569	NPC203373
Remote Similarity	0.569	NPC152620
Remote Similarity	0.5689	NPC470017
Remote Similarity	0.5688	NPC470020
Remote Similarity	0.5688	NPC478141
Remote Similarity	0.5685	NPC472588
Remote Similarity	0.568	NPC115282
Remote Similarity	0.5679	NPC160100
Remote Similarity	0.5674	NPC323198
Remote Similarity	0.5673	NPC132642
Remote Similarity	0.5669	NPC477587
Remote Similarity	0.5669	NPC477589
Remote Similarity	0.5669	NPC470022
Remote Similarity	0.5669	NPC6786
Remote Similarity	0.5659	NPC471593
Remote Similarity	0.5658	NPC217176
Remote Similarity	0.5655	NPC300156
Remote Similarity	0.5655	NPC270515
Remote Similarity	0.5654	NPC230403
Remote Similarity	0.5652	NPC249662
Remote Similarity	0.5647	NPC97746
Remote Similarity	0.5646	NPC478083
Remote Similarity	0.5646	NPC474428
Remote Similarity	0.5642	NPC89549
Remote Similarity	0.5642	NPC238242
Remote Similarity	0.5636	NPC26543
Remote Similarity	0.5634	NPC321428
Remote Similarity	0.5634	NPC249583
Remote Similarity	0.5629	NPC477588
Remote Similarity	0.5629	NPC168922
Remote Similarity	0.5629	NPC477585
Remote Similarity	0.5629	NPC477590
Remote Similarity	0.5629	NPC477586
Remote Similarity	0.5627	NPC202503
Remote Similarity	0.5625	NPC188400
Remote Similarity	0.5623	NPC470586
Remote Similarity	0.5621	NPC17437
Remote Similarity	0.5619	NPC116701
Remote Similarity	0.5618	NPC180504
Remote Similarity	0.5616	NPC137353
Remote Similarity	0.5615	NPC469961
Remote Similarity	0.5615	NPC478013
Remote Similarity	0.5612	NPC303374
Remote Similarity	0.5611	NPC315499
Remote Similarity	0.5609	NPC146418
Remote Similarity	0.5607	NPC473185
Remote Similarity	0.5604	NPC146976
Remote Similarity	0.5604	NPC118228
Remote Similarity	0.5603	NPC477531
Remote Similarity	0.56	NPC46561
Remote Similarity	0.56	NPC309919

Drug Structure

NPD7681 OpenBabel08211712032D 47 51 0 0 0 0 0 0 0 0999 V2000 11.1386 -0.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7264 -0.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8183 -0.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4641 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 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7024 1.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 2.5981 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 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8364 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7319 0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 10.0933 1.6845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 4.3871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 6.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 4.6962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 5.6962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 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 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4945 2.4935 0.0000 S 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 0.6521 4.1084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 24 2 0 0 0 0 9 14 2 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 23 2 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 15 46 1 0 0 0 0 16 21 2 0 0 0 0 16 26 1 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 18 29 1 0 0 0 0 18 44 1 0 0 0 0 19 30 1 0 0 0 0 19 43 1 0 0 0 0 20 28 2 0 0 0 0 20 45 1 0 0 0 0 22 31 1 0 0 0 0 23 33 1 0 0 0 0 24 43 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 34 1 0 0 0 0 27 44 1 0 0 0 0 28 32 1 0 0 0 0 28 35 1 0 0 0 0 29 36 2 0 0 0 0 29 37 1 0 0 0 0 30 35 2 0 0 0 0 30 45 1 0 0 0 0 31 34 1 0 0 0 0 31 40 2 0 0 0 0 36 38 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 47 1 0 0 0 0 41 46 2 0 0 0 0 42 46 2 0 0 0 0 M CHG 1 34 -1 M END $$$$

External Identifiers

TTD	DIB010116
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5312140
ChEBI
CAS Number

Drug Properties

Molecular Weight	679.16
ALogP	0.9117
MLogP	3.44
XLogP	7.796
HDA	9
HBD	1
Rotatable Bonds	19
TPSA	173.64
RO5 Violation	2