NPASS drugs

Drug Information

Drug ID:	NPD5274
Drug Name:
Molecular Formula:	C22H30N6OS
Canonical SMILES:	O=C(N1CSCC1)[C@H]1NC[C@H](C1)N1CCN(CC1)c1cc(nn1c1ccccc1)C
Standard InCHI:	InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1
Standard InCHIKey:	WGRQANOPCQRCME-PMACEKPBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5274

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	829
0.1-0.2	11342
0.2-0.3	13571
0.3-0.4	2012
0.4-0.5	1919
0.5-0.6	1090
0.6-0.7	127
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	0.6888	NPC314281
Remote Similarity	0.6888	NPC40530
Remote Similarity	0.6882	NPC120070
Remote Similarity	0.6839	NPC226835
Remote Similarity	0.6839	NPC476421
Remote Similarity	0.6839	NPC28096
Remote Similarity	0.6839	NPC227489
Remote Similarity	0.6818	NPC19170
Remote Similarity	0.6804	NPC161861
Remote Similarity	0.6749	NPC210123
Remote Similarity	0.6734	NPC270834
Remote Similarity	0.6726	NPC297862
Remote Similarity	0.6717	NPC16659
Remote Similarity	0.6667	NPC469716
Remote Similarity	0.6667	NPC265710
Remote Similarity	0.6606	NPC470732
Remote Similarity	0.6606	NPC470731
Remote Similarity	0.6577	NPC312942
Remote Similarity	0.6577	NPC327095
Remote Similarity	0.6566	NPC136441
Remote Similarity	0.6547	NPC40455
Remote Similarity	0.6533	NPC240088
Remote Similarity	0.6533	NPC473380
Remote Similarity	0.6502	NPC253987
Remote Similarity	0.6463	NPC63279
Remote Similarity	0.6453	NPC469814
Remote Similarity	0.6435	NPC297642
Remote Similarity	0.6425	NPC267811
Remote Similarity	0.6417	NPC470440
Remote Similarity	0.6404	NPC69843
Remote Similarity	0.6404	NPC470205
Remote Similarity	0.64	NPC476817
Remote Similarity	0.6398	NPC474389
Remote Similarity	0.639	NPC141612
Remote Similarity	0.639	NPC476527
Remote Similarity	0.639	NPC17273
Remote Similarity	0.639	NPC135601
Remote Similarity	0.639	NPC63571
Remote Similarity	0.6386	NPC91179
Remote Similarity	0.6373	NPC21429
Remote Similarity	0.6359	NPC310633
Remote Similarity	0.6348	NPC165743
Remote Similarity	0.6341	NPC99939
Remote Similarity	0.6341	NPC308931
Remote Similarity	0.6341	NPC133003
Remote Similarity	0.6339	NPC272174
Remote Similarity	0.6333	NPC294693
Remote Similarity	0.6332	NPC54214
Remote Similarity	0.633	NPC204141
Remote Similarity	0.6327	NPC271797
Remote Similarity	0.6327	NPC476418
Remote Similarity	0.6327	NPC21174
Remote Similarity	0.6327	NPC206148
Remote Similarity	0.6321	NPC171317
Remote Similarity	0.6311	NPC111566
Remote Similarity	0.6296	NPC473376
Remote Similarity	0.6292	NPC75999
Remote Similarity	0.6286	NPC19342
Remote Similarity	0.6284	NPC71238
Remote Similarity	0.6276	NPC194881
Remote Similarity	0.6261	NPC477175
Remote Similarity	0.6261	NPC470729
Remote Similarity	0.6261	NPC477176
Remote Similarity	0.6261	NPC470730
Remote Similarity	0.625	NPC216159
Remote Similarity	0.6239	NPC474896
Remote Similarity	0.6234	NPC477177
Remote Similarity	0.6234	NPC474877
Remote Similarity	0.6234	NPC475969
Remote Similarity	0.6234	NPC475859
Remote Similarity	0.6232	NPC112489
Remote Similarity	0.6211	NPC31097
Remote Similarity	0.621	NPC116555
Remote Similarity	0.6209	NPC476414
Remote Similarity	0.6202	NPC17059
Remote Similarity	0.6199	NPC54981
Remote Similarity	0.6197	NPC174281
Remote Similarity	0.6197	NPC475286
Remote Similarity	0.6186	NPC476297
Remote Similarity	0.6186	NPC476219
Remote Similarity	0.6176	NPC11126
Remote Similarity	0.6173	NPC276085
Remote Similarity	0.6166	NPC472260
Remote Similarity	0.6161	NPC147983
Remote Similarity	0.6161	NPC177996
Remote Similarity	0.6161	NPC476413
Remote Similarity	0.6154	NPC46022
Remote Similarity	0.6154	NPC94752
Remote Similarity	0.614	NPC136957
Remote Similarity	0.614	NPC19696
Remote Similarity	0.6135	NPC228835
Remote Similarity	0.6134	NPC200214
Remote Similarity	0.6132	NPC474180
Remote Similarity	0.6132	NPC188821
Remote Similarity	0.6108	NPC317054
Remote Similarity	0.6108	NPC97106
Remote Similarity	0.6099	NPC31385
Remote Similarity	0.6099	NPC110602
Remote Similarity	0.6099	NPC75726
Remote Similarity	0.6095	NPC213629
Remote Similarity	0.6094	NPC470323
Remote Similarity	0.6091	NPC54420
Remote Similarity	0.6085	NPC471386
Remote Similarity	0.6075	NPC329765
Remote Similarity	0.6075	NPC48117
Remote Similarity	0.6075	NPC476526
Remote Similarity	0.6071	NPC54744
Remote Similarity	0.6068	NPC267078
Remote Similarity	0.6068	NPC935
Remote Similarity	0.6066	NPC324091
Remote Similarity	0.6054	NPC320968
Remote Similarity	0.6053	NPC42483
Remote Similarity	0.6043	NPC474357
Remote Similarity	0.6041	NPC222029
Remote Similarity	0.6039	NPC47596
Remote Similarity	0.6036	NPC162860
Remote Similarity	0.603	NPC253687
Remote Similarity	0.6028	NPC46811
Remote Similarity	0.6027	NPC317701
Remote Similarity	0.6018	NPC243850
Remote Similarity	0.601	NPC221786
Remote Similarity	0.601	NPC474880
Remote Similarity	0.601	NPC475990
Remote Similarity	0.6009	NPC315822
Remote Similarity	0.6009	NPC9635
Remote Similarity	0.6009	NPC469308
Remote Similarity	0.6	NPC306160
Remote Similarity	0.5991	NPC238945
Remote Similarity	0.599	NPC469896
Remote Similarity	0.5989	NPC325252
Remote Similarity	0.5981	NPC477003
Remote Similarity	0.598	NPC314557
Remote Similarity	0.5962	NPC476460
Remote Similarity	0.5961	NPC91895
Remote Similarity	0.5957	NPC65408
Remote Similarity	0.595	NPC470203
Remote Similarity	0.5943	NPC103119
Remote Similarity	0.5942	NPC219336
Remote Similarity	0.5936	NPC198988
Remote Similarity	0.5929	NPC282247
Remote Similarity	0.5928	NPC114209
Remote Similarity	0.5922	NPC315715
Remote Similarity	0.5921	NPC79386
Remote Similarity	0.592	NPC247987
Remote Similarity	0.5919	NPC476525
Remote Similarity	0.5917	NPC201266
Remote Similarity	0.5917	NPC220797
Remote Similarity	0.5917	NPC474318
Remote Similarity	0.5917	NPC153123
Remote Similarity	0.5917	NPC475914
Remote Similarity	0.5917	NPC268744
Remote Similarity	0.5917	NPC293917
Remote Similarity	0.5916	NPC63157
Remote Similarity	0.5916	NPC197068
Remote Similarity	0.5916	NPC473868
Remote Similarity	0.5913	NPC88110
Remote Similarity	0.5907	NPC304203
Remote Similarity	0.5905	NPC64216
Remote Similarity	0.5902	NPC242269
Remote Similarity	0.59	NPC470204
Remote Similarity	0.59	NPC229173
Remote Similarity	0.5895	NPC88097
Remote Similarity	0.5894	NPC15573
Remote Similarity	0.5894	NPC183662
Remote Similarity	0.5894	NPC217372
Remote Similarity	0.5893	NPC107077
Remote Similarity	0.5893	NPC223791
Remote Similarity	0.5891	NPC474383
Remote Similarity	0.589	NPC269203
Remote Similarity	0.589	NPC166209
Remote Similarity	0.589	NPC77241
Remote Similarity	0.589	NPC13456
Remote Similarity	0.5888	NPC281094
Remote Similarity	0.5885	NPC153980
Remote Similarity	0.5885	NPC470702
Remote Similarity	0.5885	NPC473218
Remote Similarity	0.5885	NPC6865
Remote Similarity	0.5885	NPC471193
Remote Similarity	0.5885	NPC471194
Remote Similarity	0.5882	NPC471943
Remote Similarity	0.5879	NPC299594
Remote Similarity	0.5875	NPC178664
Remote Similarity	0.5873	NPC125746
Remote Similarity	0.5864	NPC59084
Remote Similarity	0.5862	NPC155444
Remote Similarity	0.5862	NPC49217
Remote Similarity	0.5862	NPC56233
Remote Similarity	0.5859	NPC470703
Remote Similarity	0.5856	NPC88115
Remote Similarity	0.5854	NPC478030
Remote Similarity	0.5848	NPC476524
Remote Similarity	0.5844	NPC474195
Remote Similarity	0.5841	NPC72956
Remote Similarity	0.583	NPC471191
Remote Similarity	0.5829	NPC472294
Remote Similarity	0.5826	NPC475736
Remote Similarity	0.5826	NPC477714
Remote Similarity	0.5825	NPC252572
Remote Similarity	0.5822	NPC478158
Remote Similarity	0.5817	NPC28848

Drug Structure

NPD5274 OpenBabel08211706322D 31 35 0 0 1 0 0 0 0 0999 V2000 -1.7601 -1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 2.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0571 -0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0516 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7152 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1266 -1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 -1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1266 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8492 -1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8311 -2.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4584 -1.3209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 0.2788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 18 2 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 16 27 1 0 0 0 0 16 30 1 0 0 0 0 17 24 2 0 0 0 0 18 28 1 0 0 0 0 19 14 1 6 0 0 0 19 25 1 0 0 0 0 20 22 1 6 0 0 0 20 23 1 0 0 0 0 21 26 1 0 0 0 0 21 28 1 0 0 0 0 22 27 1 0 0 0 0 22 29 2 0 0 0 0 23 31 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002927
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11949652
ChEBI
CAS Number

Drug Properties

Molecular Weight	426.22
ALogP	-0.3943
MLogP	3
XLogP	2.598
HDA	7
HBD	1
Rotatable Bonds	6
TPSA	81.42
RO5 Violation	0