NPASS drugs

Drug Information

Drug ID:	NPD7053
Drug Name:
Molecular Formula:	C28H32N4O5S
Canonical SMILES:	CN(C(=O)CC(C)(C)C)Cc1cc(ccc1c1ccccc1S(=O)(=O)Nc1noc(c1C)C)c1ncco1
Standard InCHI:	InChI=1S/C28H32N4O5S/c1-18-19(2)37-30-26(18)31-38(34,35)24-10-8-7-9-23(24)22-12-11-20(27-29-13-14-36-27)15-21(22)17-32(6)25(33)16-28(3,4)5/h7-15H,16-17H2,1-6H3,(H,30,31)
Standard InCHIKey:	ORJRYNKVKJAJPY-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7053

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	540
0.1-0.2	2911
0.2-0.3	9848
0.3-0.4	9228
0.4-0.5	6296
0.5-0.6	1757
0.6-0.7	307
0.7-0.8	3
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	0.7402	NPC196718
Intermediate Similarity	0.7333	NPC102593
Intermediate Similarity	0.7019	NPC75179
Remote Similarity	0.6861	NPC258048
Remote Similarity	0.6812	NPC185197
Remote Similarity	0.6799	NPC152620
Remote Similarity	0.678	NPC141053
Remote Similarity	0.6767	NPC240384
Remote Similarity	0.6767	NPC477587
Remote Similarity	0.6767	NPC477589
Remote Similarity	0.6764	NPC53534
Remote Similarity	0.6753	NPC161801
Remote Similarity	0.6742	NPC101350
Remote Similarity	0.6716	NPC477588
Remote Similarity	0.6716	NPC477590
Remote Similarity	0.6716	NPC475533
Remote Similarity	0.6716	NPC477585
Remote Similarity	0.6716	NPC477586
Remote Similarity	0.6704	NPC235685
Remote Similarity	0.6704	NPC470022
Remote Similarity	0.6692	NPC39370
Remote Similarity	0.6691	NPC475315
Remote Similarity	0.6691	NPC324619
Remote Similarity	0.6679	NPC473186
Remote Similarity	0.6654	NPC329631
Remote Similarity	0.6644	NPC314222
Remote Similarity	0.6644	NPC196449
Remote Similarity	0.6628	NPC216612
Remote Similarity	0.6618	NPC180668
Remote Similarity	0.6618	NPC148896
Remote Similarity	0.6618	NPC471013
Remote Similarity	0.6617	NPC471004
Remote Similarity	0.6617	NPC49547
Remote Similarity	0.6606	NPC53255
Remote Similarity	0.6606	NPC475301
Remote Similarity	0.6606	NPC326930
Remote Similarity	0.6606	NPC85879
Remote Similarity	0.6604	NPC470017
Remote Similarity	0.6591	NPC74575
Remote Similarity	0.6584	NPC328928
Remote Similarity	0.6583	NPC13603
Remote Similarity	0.6582	NPC10904
Remote Similarity	0.6579	NPC260434
Remote Similarity	0.6568	NPC148889
Remote Similarity	0.6566	NPC194740
Remote Similarity	0.654	NPC122436
Remote Similarity	0.6537	NPC474428
Remote Similarity	0.6523	NPC315499
Remote Similarity	0.6522	NPC26543
Remote Similarity	0.6515	NPC471615
Remote Similarity	0.6513	NPC269270
Remote Similarity	0.6512	NPC473833
Remote Similarity	0.6511	NPC471015
Remote Similarity	0.6497	NPC315411
Remote Similarity	0.6496	NPC208522
Remote Similarity	0.6491	NPC470018
Remote Similarity	0.6489	NPC14686
Remote Similarity	0.6477	NPC322482
Remote Similarity	0.6466	NPC230683
Remote Similarity	0.6462	NPC165964
Remote Similarity	0.6462	NPC36405
Remote Similarity	0.6458	NPC15801
Remote Similarity	0.6457	NPC289086
Remote Similarity	0.6452	NPC244543
Remote Similarity	0.6448	NPC236668
Remote Similarity	0.6426	NPC63971
Remote Similarity	0.6426	NPC91868
Remote Similarity	0.6426	NPC323969
Remote Similarity	0.6426	NPC270515
Remote Similarity	0.6423	NPC72905
Remote Similarity	0.6423	NPC146976
Remote Similarity	0.6417	NPC475774
Remote Similarity	0.6408	NPC471978
Remote Similarity	0.64	NPC142385
Remote Similarity	0.6399	NPC471979
Remote Similarity	0.6395	NPC470020
Remote Similarity	0.6388	NPC168209
Remote Similarity	0.6384	NPC253675
Remote Similarity	0.6381	NPC471762
Remote Similarity	0.638	NPC137353
Remote Similarity	0.6364	NPC225279
Remote Similarity	0.6342	NPC315061
Remote Similarity	0.6326	NPC208084
Remote Similarity	0.6324	NPC103361
Remote Similarity	0.6322	NPC324361
Remote Similarity	0.6318	NPC287208
Remote Similarity	0.6318	NPC78609
Remote Similarity	0.6316	NPC210434
Remote Similarity	0.6316	NPC175150
Remote Similarity	0.6316	NPC243633
Remote Similarity	0.6308	NPC187501
Remote Similarity	0.6308	NPC146418
Remote Similarity	0.6296	NPC24019
Remote Similarity	0.6295	NPC72715
Remote Similarity	0.6295	NPC135950
Remote Similarity	0.6288	NPC131885
Remote Similarity	0.6287	NPC22481
Remote Similarity	0.6285	NPC470042
Remote Similarity	0.6284	NPC38237
Remote Similarity	0.6283	NPC157931
Remote Similarity	0.6283	NPC257851
Remote Similarity	0.6282	NPC316224
Remote Similarity	0.6274	NPC274982
Remote Similarity	0.6272	NPC132385
Remote Similarity	0.6269	NPC123839
Remote Similarity	0.6269	NPC269367
Remote Similarity	0.6264	NPC182222
Remote Similarity	0.6263	NPC67401
Remote Similarity	0.626	NPC207866
Remote Similarity	0.6259	NPC66777
Remote Similarity	0.625	NPC472285
Remote Similarity	0.6245	NPC319232
Remote Similarity	0.6245	NPC24370
Remote Similarity	0.6241	NPC108342
Remote Similarity	0.6241	NPC473187
Remote Similarity	0.6241	NPC276657
Remote Similarity	0.6241	NPC478013
Remote Similarity	0.6236	NPC477979
Remote Similarity	0.6236	NPC4421
Remote Similarity	0.6236	NPC278525
Remote Similarity	0.6232	NPC478083
Remote Similarity	0.6227	NPC180504
Remote Similarity	0.6226	NPC473115
Remote Similarity	0.6226	NPC212768
Remote Similarity	0.6226	NPC473089
Remote Similarity	0.6226	NPC6576
Remote Similarity	0.6226	NPC158020
Remote Similarity	0.6226	NPC303658
Remote Similarity	0.6226	NPC75600
Remote Similarity	0.6221	NPC118940
Remote Similarity	0.6221	NPC110182
Remote Similarity	0.6218	NPC182907
Remote Similarity	0.6218	NPC472061
Remote Similarity	0.6218	NPC189903
Remote Similarity	0.6217	NPC198503
Remote Similarity	0.6216	NPC249583
Remote Similarity	0.6208	NPC477899
Remote Similarity	0.6208	NPC477900
Remote Similarity	0.6203	NPC315804
Remote Similarity	0.6203	NPC288987
Remote Similarity	0.6203	NPC313804
Remote Similarity	0.6194	NPC144452
Remote Similarity	0.6192	NPC266249
Remote Similarity	0.6189	NPC305984
Remote Similarity	0.6181	NPC267928
Remote Similarity	0.618	NPC477901
Remote Similarity	0.6178	NPC472287
Remote Similarity	0.6178	NPC472286
Remote Similarity	0.6174	NPC16066
Remote Similarity	0.6171	NPC314633
Remote Similarity	0.6168	NPC323752
Remote Similarity	0.6168	NPC70155
Remote Similarity	0.6168	NPC220852
Remote Similarity	0.6165	NPC49195
Remote Similarity	0.6162	NPC140296
Remote Similarity	0.6162	NPC314882
Remote Similarity	0.6162	NPC186351
Remote Similarity	0.6159	NPC285343
Remote Similarity	0.6157	NPC477903
Remote Similarity	0.6154	NPC474688
Remote Similarity	0.6154	NPC267853
Remote Similarity	0.6154	NPC315062
Remote Similarity	0.6151	NPC477909
Remote Similarity	0.6151	NPC170114
Remote Similarity	0.6151	NPC477907
Remote Similarity	0.6151	NPC42678
Remote Similarity	0.6151	NPC119134
Remote Similarity	0.6148	NPC473188
Remote Similarity	0.6148	NPC179287
Remote Similarity	0.6148	NPC133609
Remote Similarity	0.6145	NPC90875
Remote Similarity	0.6145	NPC316411
Remote Similarity	0.6142	NPC298436
Remote Similarity	0.6142	NPC301368
Remote Similarity	0.6142	NPC84815
Remote Similarity	0.614	NPC314954
Remote Similarity	0.614	NPC274640
Remote Similarity	0.6139	NPC472259
Remote Similarity	0.6138	NPC314056
Remote Similarity	0.6137	NPC131486
Remote Similarity	0.6137	NPC166722
Remote Similarity	0.6136	NPC39500
Remote Similarity	0.6134	NPC16352
Remote Similarity	0.6134	NPC127026
Remote Similarity	0.6134	NPC235364
Remote Similarity	0.6134	NPC127720
Remote Similarity	0.6133	NPC123395
Remote Similarity	0.6132	NPC472436
Remote Similarity	0.6132	NPC478006
Remote Similarity	0.6131	NPC469554
Remote Similarity	0.6131	NPC244897
Remote Similarity	0.6131	NPC233334
Remote Similarity	0.6128	NPC471016
Remote Similarity	0.6126	NPC103230
Remote Similarity	0.6125	NPC148860
Remote Similarity	0.6119	NPC54066
Remote Similarity	0.6117	NPC326363
Remote Similarity	0.6115	NPC45190
Remote Similarity	0.6113	NPC478157
Remote Similarity	0.6113	NPC470549

Drug Structure

NPD7053 OpenBabel08211711362D 39 42 0 0 0 0 0 0 0 0999 V2000 -3.1637 -0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 -2.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.3660 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 0.0000 -2.0000 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 -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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 5.9128 -0.8364 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 1.7321 -3.0000 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 -2.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 -1.9487 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 1.7321 0.0000 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -1.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 -2.4487 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 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 23 2 0 0 0 0 10 24 2 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 36 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 25 1 0 0 0 0 16 28 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 37 1 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 38 1 0 0 0 0 25 32 1 0 0 0 0 25 33 2 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 31 39 1 0 0 0 0 34 38 2 0 0 0 0 35 38 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009194
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	536.21
ALogP	0.9069
MLogP	3.44
XLogP	5.816
HDA	6
HBD	1
Rotatable Bonds	16
TPSA	126.92
RO5 Violation	1