NPASS drugs

Drug Information

Drug ID:	NPD7049
Drug Name:
Molecular Formula:	C28H32N4O2S
Canonical SMILES:	O=C(c1cccnc1Sc1ccccc1)NCC1(CCOCC1)N1CCN(CC1)c1ccccc1
Standard InCHI:	InChI=1S/C28H32N4O2S/c33-26(25-12-7-15-29-27(25)35-24-10-5-2-6-11-24)30-22-28(13-20-34-21-14-28)32-18-16-31(17-19-32)23-8-3-1-4-9-23/h1-12,15H,13-14,16-22H2,(H,30,33)
Standard InCHIKey:	XREFXUCWSYMIOG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7049

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	327
0.1-0.2	3899
0.2-0.3	12794
0.3-0.4	9883
0.4-0.5	1751
0.5-0.6	1751
0.6-0.7	485
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	0.6973	NPC105811
Remote Similarity	0.6968	NPC209362
Remote Similarity	0.6957	NPC467188
Remote Similarity	0.6951	NPC297862
Remote Similarity	0.6915	NPC133003
Remote Similarity	0.6895	NPC213914
Remote Similarity	0.6892	NPC19170
Remote Similarity	0.6881	NPC141612
Remote Similarity	0.6881	NPC17273
Remote Similarity	0.6881	NPC135601
Remote Similarity	0.6878	NPC216550
Remote Similarity	0.6872	NPC317701
Remote Similarity	0.6866	NPC477003
Remote Similarity	0.6835	NPC471192
Remote Similarity	0.6814	NPC103119
Remote Similarity	0.6808	NPC472064
Remote Similarity	0.6806	NPC72956
Remote Similarity	0.6792	NPC143325
Remote Similarity	0.6782	NPC467063
Remote Similarity	0.6774	NPC153980
Remote Similarity	0.6774	NPC6865
Remote Similarity	0.6771	NPC476817
Remote Similarity	0.6768	NPC469529
Remote Similarity	0.6761	NPC314930
Remote Similarity	0.6761	NPC214827
Remote Similarity	0.6748	NPC476460
Remote Similarity	0.6737	NPC251391
Remote Similarity	0.6732	NPC255909
Remote Similarity	0.6731	NPC294693
Remote Similarity	0.6726	NPC312942
Remote Similarity	0.6726	NPC327095
Remote Similarity	0.6726	NPC253987
Remote Similarity	0.6716	NPC73994
Remote Similarity	0.6713	NPC472070
Remote Similarity	0.6702	NPC229055
Remote Similarity	0.67	NPC21429
Remote Similarity	0.6699	NPC128244
Remote Similarity	0.6697	NPC471194
Remote Similarity	0.6697	NPC471193
Remote Similarity	0.6696	NPC40455
Remote Similarity	0.6685	NPC471589
Remote Similarity	0.6684	NPC70406
Remote Similarity	0.6684	NPC114637
Remote Similarity	0.6684	NPC472260
Remote Similarity	0.6667	NPC182507
Remote Similarity	0.6667	NPC472069
Remote Similarity	0.6667	NPC472063
Remote Similarity	0.6667	NPC472062
Remote Similarity	0.6667	NPC475024
Remote Similarity	0.6667	NPC74357
Remote Similarity	0.665	NPC476419
Remote Similarity	0.6649	NPC107287
Remote Similarity	0.6635	NPC34837
Remote Similarity	0.6634	NPC94752
Remote Similarity	0.6634	NPC61011
Remote Similarity	0.6633	NPC233380
Remote Similarity	0.6623	NPC477549
Remote Similarity	0.6618	NPC324091
Remote Similarity	0.6616	NPC91895
Remote Similarity	0.6606	NPC470731
Remote Similarity	0.6604	NPC284338
Remote Similarity	0.6604	NPC313421
Remote Similarity	0.6589	NPC143977
Remote Similarity	0.6585	NPC308931
Remote Similarity	0.6585	NPC99939
Remote Similarity	0.6583	NPC249614
Remote Similarity	0.6582	NPC478184
Remote Similarity	0.6579	NPC123906
Remote Similarity	0.6574	NPC472065
Remote Similarity	0.6573	NPC121327
Remote Similarity	0.6569	NPC470205
Remote Similarity	0.6569	NPC102755
Remote Similarity	0.6545	NPC313889
Remote Similarity	0.654	NPC245916
Remote Similarity	0.6537	NPC46895
Remote Similarity	0.6535	NPC284775
Remote Similarity	0.6535	NPC83774
Remote Similarity	0.6528	NPC263455
Remote Similarity	0.6528	NPC289086
Remote Similarity	0.6526	NPC81535
Remote Similarity	0.6524	NPC326422
Remote Similarity	0.6524	NPC304203
Remote Similarity	0.6515	NPC56233
Remote Similarity	0.6509	NPC167710
Remote Similarity	0.6509	NPC106824
Remote Similarity	0.6497	NPC478182
Remote Similarity	0.6482	NPC70949
Remote Similarity	0.6479	NPC474916
Remote Similarity	0.6478	NPC470730
Remote Similarity	0.6478	NPC477175
Remote Similarity	0.6476	NPC272458
Remote Similarity	0.6473	NPC281049
Remote Similarity	0.6466	NPC63279
Remote Similarity	0.6465	NPC42372
Remote Similarity	0.6462	NPC469897
Remote Similarity	0.6456	NPC228835
Remote Similarity	0.6455	NPC159630
Remote Similarity	0.6455	NPC230085
Remote Similarity	0.6453	NPC28848
Remote Similarity	0.6453	NPC14325
Remote Similarity	0.6453	NPC237188
Remote Similarity	0.6453	NPC157583
Remote Similarity	0.6452	NPC88115
Remote Similarity	0.645	NPC475859
Remote Similarity	0.645	NPC475969
Remote Similarity	0.6449	NPC477004
Remote Similarity	0.6449	NPC103361
Remote Similarity	0.644	NPC112741
Remote Similarity	0.6439	NPC191415
Remote Similarity	0.6438	NPC297642
Remote Similarity	0.6435	NPC106757
Remote Similarity	0.6429	NPC293487
Remote Similarity	0.6422	NPC165743
Remote Similarity	0.6422	NPC477516
Remote Similarity	0.6415	NPC135950
Remote Similarity	0.6414	NPC265100
Remote Similarity	0.6409	NPC478158
Remote Similarity	0.6398	NPC65408
Remote Similarity	0.6396	NPC110602
Remote Similarity	0.6396	NPC31385
Remote Similarity	0.6396	NPC75726
Remote Similarity	0.6394	NPC118084
Remote Similarity	0.6393	NPC175916
Remote Similarity	0.639	NPC24864
Remote Similarity	0.6389	NPC471944
Remote Similarity	0.6385	NPC102592
Remote Similarity	0.6385	NPC472116
Remote Similarity	0.6385	NPC79356
Remote Similarity	0.6384	NPC147983
Remote Similarity	0.6384	NPC177996
Remote Similarity	0.6384	NPC470732
Remote Similarity	0.6364	NPC316110
Remote Similarity	0.6364	NPC66699
Remote Similarity	0.6364	NPC17059
Remote Similarity	0.6364	NPC242116
Remote Similarity	0.6364	NPC315893
Remote Similarity	0.6364	NPC313587
Remote Similarity	0.6359	NPC330326
Remote Similarity	0.6355	NPC293216
Remote Similarity	0.6355	NPC469938
Remote Similarity	0.6351	NPC138370
Remote Similarity	0.635	NPC478183
Remote Similarity	0.6347	NPC309498
Remote Similarity	0.6341	NPC11126
Remote Similarity	0.634	NPC117032
Remote Similarity	0.6339	NPC478157
Remote Similarity	0.6338	NPC202812
Remote Similarity	0.6335	NPC167400
Remote Similarity	0.633	NPC138562
Remote Similarity	0.6329	NPC161143
Remote Similarity	0.6321	NPC472113
Remote Similarity	0.632	NPC186351
Remote Similarity	0.6318	NPC54420
Remote Similarity	0.6316	NPC66210
Remote Similarity	0.6311	NPC88110
Remote Similarity	0.6308	NPC200214
Remote Similarity	0.6308	NPC312860
Remote Similarity	0.6306	NPC123839
Remote Similarity	0.6305	NPC161861
Remote Similarity	0.6303	NPC472112
Remote Similarity	0.6303	NPC154339
Remote Similarity	0.6301	NPC327592
Remote Similarity	0.6298	NPC258480
Remote Similarity	0.6296	NPC474767
Remote Similarity	0.6295	NPC221100
Remote Similarity	0.6295	NPC234078
Remote Similarity	0.6287	NPC471943
Remote Similarity	0.6287	NPC178664
Remote Similarity	0.6287	NPC32534
Remote Similarity	0.6284	NPC476131
Remote Similarity	0.6284	NPC328596
Remote Similarity	0.6284	NPC328318
Remote Similarity	0.6281	NPC478185
Remote Similarity	0.6281	NPC194881
Remote Similarity	0.6279	NPC272483
Remote Similarity	0.6278	NPC124636
Remote Similarity	0.6274	NPC117244
Remote Similarity	0.6274	NPC473763
Remote Similarity	0.6273	NPC317373
Remote Similarity	0.6273	NPC471191
Remote Similarity	0.6273	NPC238457
Remote Similarity	0.6268	NPC79062
Remote Similarity	0.6268	NPC472107
Remote Similarity	0.6266	NPC470729
Remote Similarity	0.6266	NPC477176
Remote Similarity	0.6262	NPC12649
Remote Similarity	0.6262	NPC248462
Remote Similarity	0.6261	NPC162860
Remote Similarity	0.6261	NPC64216
Remote Similarity	0.6256	NPC201634
Remote Similarity	0.6256	NPC213629
Remote Similarity	0.625	NPC78375
Remote Similarity	0.625	NPC69914
Remote Similarity	0.625	NPC75634
Remote Similarity	0.625	NPC476446
Remote Similarity	0.625	NPC318299
Remote Similarity	0.625	NPC476491
Remote Similarity	0.625	NPC193370
Remote Similarity	0.625	NPC469813
Remote Similarity	0.6243	NPC166424

Drug Structure

NPD7049 OpenBabel08211711362D 36 40 0 0 0 0 0 0 0 0999 V2000 -9.0902 2.1526 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 -8.1664 2.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2208 1.1611 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 0.8660 3.5000 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 -7.3730 1.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4274 0.5524 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 3.0000 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 -3.4062 -1.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1235 -2.1088 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 -5.7863 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8407 -0.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 0.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0474 -1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2757 -2.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 -3.1002 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 -7.5035 0.9350 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 -1.7321 0.0000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 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 -3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7102 0.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1235 -0.8912 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 -4.0691 -3.4829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 23 2 0 0 0 0 9 23 1 0 0 0 0 10 24 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 20 1 0 0 0 0 13 28 1 0 0 0 0 14 21 1 0 0 0 0 14 28 1 0 0 0 0 15 29 2 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 32 1 0 0 0 0 20 34 1 0 0 0 0 21 34 1 0 0 0 0 22 28 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 30 1 0 0 0 0 26 33 2 0 0 0 0 27 29 1 0 0 0 0 27 35 1 0 0 0 0 28 32 1 0 0 0 0 30 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018004
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	66553218
ChEBI
CAS Number

Drug Properties

Molecular Weight	488.22
ALogP	-0.9516
MLogP	3.77
XLogP	5.628
HDA	6
HBD	1
Rotatable Bonds	8
TPSA	83
RO5 Violation	1