NPASS drugs

Drug Information

Drug ID:	NPD7419
Drug Name:	SL-910102
Molecular Formula:	C30H30N6O
Canonical SMILES:	CCCCc1nc(CCc2ccccc2)nc(c1Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)O
Standard InCHI:	InChI=1S/C30H30N6O/c1-2-3-13-27-26(30(37)32-28(31-27)19-16-21-9-5-4-6-10-21)20-22-14-17-23(18-15-22)24-11-7-8-12-25(24)29-33-35-36-34-29/h4-12,14-15,17-18H,2-3,13,16,19-20H2,1H3,(H,31,32,37)(H,33,34,35,36)
Standard InCHIKey:	UIAQSYFAKRGALR-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7419

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	502
0.1-0.2	3141
0.2-0.3	9741
0.3-0.4	11914
0.4-0.5	3778
0.5-0.6	1677
0.6-0.7	122
0.7-0.8	14
0.8-0.85	1
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	0.8033	NPC208060
Intermediate Similarity	0.7968	NPC477891
Intermediate Similarity	0.788	NPC476686
Intermediate Similarity	0.788	NPC476688
Intermediate Similarity	0.788	NPC105758
Intermediate Similarity	0.7869	NPC278874
Intermediate Similarity	0.7778	NPC144114
Intermediate Similarity	0.776	NPC254762
Intermediate Similarity	0.7554	NPC224632
Intermediate Similarity	0.7354	NPC164664
Intermediate Similarity	0.7324	NPC48317
Intermediate Similarity	0.7273	NPC472289
Intermediate Similarity	0.7273	NPC230805
Intermediate Similarity	0.7189	NPC130570
Intermediate Similarity	0.7042	NPC471603
Remote Similarity	0.6816	NPC2497
Remote Similarity	0.6789	NPC62995
Remote Similarity	0.6788	NPC159319
Remote Similarity	0.6751	NPC471294
Remote Similarity	0.6736	NPC315214
Remote Similarity	0.6736	NPC47298
Remote Similarity	0.6701	NPC32028
Remote Similarity	0.6695	NPC51854
Remote Similarity	0.6653	NPC9729
Remote Similarity	0.6651	NPC472193
Remote Similarity	0.6615	NPC97367
Remote Similarity	0.6593	NPC103687
Remote Similarity	0.6593	NPC132631
Remote Similarity	0.6587	NPC141915
Remote Similarity	0.6587	NPC280964
Remote Similarity	0.6587	NPC114335
Remote Similarity	0.6583	NPC259545
Remote Similarity	0.655	NPC317054
Remote Similarity	0.6547	NPC250178
Remote Similarity	0.6535	NPC232340
Remote Similarity	0.6485	NPC472067
Remote Similarity	0.6485	NPC472066
Remote Similarity	0.6485	NPC472031
Remote Similarity	0.6482	NPC126481
Remote Similarity	0.6471	NPC60553
Remote Similarity	0.6452	NPC280853
Remote Similarity	0.6442	NPC128751
Remote Similarity	0.6418	NPC474409
Remote Similarity	0.6417	NPC285016
Remote Similarity	0.6417	NPC245657
Remote Similarity	0.6411	NPC106833
Remote Similarity	0.6411	NPC469497
Remote Similarity	0.6408	NPC190007
Remote Similarity	0.6398	NPC471596
Remote Similarity	0.6377	NPC94943
Remote Similarity	0.6368	NPC280638
Remote Similarity	0.6359	NPC133306
Remote Similarity	0.6351	NPC324149
Remote Similarity	0.6336	NPC160666
Remote Similarity	0.6327	NPC26850
Remote Similarity	0.6321	NPC329541
Remote Similarity	0.632	NPC315822
Remote Similarity	0.6316	NPC471598
Remote Similarity	0.6303	NPC39092
Remote Similarity	0.6293	NPC72980
Remote Similarity	0.6286	NPC246700
Remote Similarity	0.628	NPC212535
Remote Similarity	0.6273	NPC243850
Remote Similarity	0.6269	NPC44161
Remote Similarity	0.6266	NPC472068
Remote Similarity	0.6256	NPC137929
Remote Similarity	0.6256	NPC475070
Remote Similarity	0.6256	NPC164374
Remote Similarity	0.625	NPC161292
Remote Similarity	0.6244	NPC283152
Remote Similarity	0.6244	NPC470931
Remote Similarity	0.6233	NPC153042
Remote Similarity	0.6233	NPC242923
Remote Similarity	0.6231	NPC124542
Remote Similarity	0.6231	NPC471177
Remote Similarity	0.6231	NPC59779
Remote Similarity	0.6223	NPC116622
Remote Similarity	0.6223	NPC471594
Remote Similarity	0.622	NPC476319
Remote Similarity	0.6218	NPC114209
Remote Similarity	0.6214	NPC88363
Remote Similarity	0.6212	NPC84508
Remote Similarity	0.621	NPC223427
Remote Similarity	0.6205	NPC294620
Remote Similarity	0.62	NPC473057
Remote Similarity	0.6195	NPC288943
Remote Similarity	0.6194	NPC63109
Remote Similarity	0.6193	NPC477889
Remote Similarity	0.6186	NPC242209
Remote Similarity	0.6173	NPC26872
Remote Similarity	0.6169	NPC471178
Remote Similarity	0.6167	NPC295452
Remote Similarity	0.6167	NPC171393
Remote Similarity	0.6157	NPC474188
Remote Similarity	0.6147	NPC249040
Remote Similarity	0.6142	NPC120070
Remote Similarity	0.6136	NPC469440
Remote Similarity	0.6132	NPC183805
Remote Similarity	0.6123	NPC183407
Remote Similarity	0.6122	NPC153769
Remote Similarity	0.6109	NPC470500
Remote Similarity	0.6109	NPC30540
Remote Similarity	0.6104	NPC220851
Remote Similarity	0.6103	NPC288445
Remote Similarity	0.6094	NPC214980
Remote Similarity	0.6093	NPC45850
Remote Similarity	0.6083	NPC208751
Remote Similarity	0.6083	NPC243834
Remote Similarity	0.6083	NPC70956
Remote Similarity	0.6073	NPC11017
Remote Similarity	0.6071	NPC476116
Remote Similarity	0.607	NPC177404
Remote Similarity	0.6065	NPC195314
Remote Similarity	0.6049	NPC158129
Remote Similarity	0.6047	NPC99666
Remote Similarity	0.6045	NPC267423
Remote Similarity	0.6045	NPC469308
Remote Similarity	0.6044	NPC5145
Remote Similarity	0.6043	NPC213530
Remote Similarity	0.6043	NPC193267
Remote Similarity	0.6039	NPC56618
Remote Similarity	0.6038	NPC314573
Remote Similarity	0.6036	NPC285558
Remote Similarity	0.6034	NPC162748
Remote Similarity	0.603	NPC141353
Remote Similarity	0.6028	NPC3715
Remote Similarity	0.6027	NPC477111
Remote Similarity	0.6026	NPC304926
Remote Similarity	0.6026	NPC476041
Remote Similarity	0.6026	NPC202503
Remote Similarity	0.6018	NPC475085
Remote Similarity	0.6018	NPC475112
Remote Similarity	0.6018	NPC291535
Remote Similarity	0.6009	NPC304183
Remote Similarity	0.6009	NPC206186
Remote Similarity	0.6	NPC470126
Remote Similarity	0.6	NPC187145
Remote Similarity	0.599	NPC189812
Remote Similarity	0.599	NPC329688
Remote Similarity	0.5982	NPC193777
Remote Similarity	0.598	NPC476219
Remote Similarity	0.598	NPC98187
Remote Similarity	0.5979	NPC242556
Remote Similarity	0.5975	NPC253580
Remote Similarity	0.5974	NPC473179
Remote Similarity	0.5972	NPC19679
Remote Similarity	0.5963	NPC205403
Remote Similarity	0.5962	NPC204385
Remote Similarity	0.5962	NPC171171
Remote Similarity	0.5961	NPC472587
Remote Similarity	0.5961	NPC476118
Remote Similarity	0.5955	NPC476167
Remote Similarity	0.5953	NPC471593
Remote Similarity	0.5952	NPC478032
Remote Similarity	0.5952	NPC271792
Remote Similarity	0.5952	NPC198339
Remote Similarity	0.5951	NPC154293
Remote Similarity	0.5949	NPC115595
Remote Similarity	0.5947	NPC208284
Remote Similarity	0.5946	NPC278451
Remote Similarity	0.5943	NPC320394
Remote Similarity	0.5943	NPC62069
Remote Similarity	0.5943	NPC472294
Remote Similarity	0.5943	NPC204717
Remote Similarity	0.5942	NPC472123
Remote Similarity	0.5942	NPC313791
Remote Similarity	0.5941	NPC131718
Remote Similarity	0.5939	NPC237740
Remote Similarity	0.5939	NPC187951
Remote Similarity	0.5939	NPC37548
Remote Similarity	0.5938	NPC312092
Remote Similarity	0.5938	NPC477113
Remote Similarity	0.5936	NPC77555
Remote Similarity	0.5935	NPC66083
Remote Similarity	0.5935	NPC46580
Remote Similarity	0.5933	NPC326575
Remote Similarity	0.5928	NPC329747
Remote Similarity	0.5924	NPC314394
Remote Similarity	0.5923	NPC473317
Remote Similarity	0.5923	NPC477532
Remote Similarity	0.5922	NPC477888
Remote Similarity	0.5921	NPC473180
Remote Similarity	0.5921	NPC48353
Remote Similarity	0.592	NPC129721
Remote Similarity	0.5919	NPC53144
Remote Similarity	0.5919	NPC200836
Remote Similarity	0.5917	NPC208898
Remote Similarity	0.5917	NPC158055
Remote Similarity	0.5915	NPC471615
Remote Similarity	0.5915	NPC314002
Remote Similarity	0.5915	NPC473189
Remote Similarity	0.5913	NPC303225
Remote Similarity	0.5913	NPC330009
Remote Similarity	0.5913	NPC312872
Remote Similarity	0.5909	NPC192315
Remote Similarity	0.5907	NPC252251
Remote Similarity	0.5907	NPC284635
Remote Similarity	0.5905	NPC472168
Remote Similarity	0.5902	NPC49217
Remote Similarity	0.59	NPC207726

Drug Structure

NPD7419 OpenBabel08211712022D 39 43 0 0 0 0 0 0 0 0999 V2000 -1.8814 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0776 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0776 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2116 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2116 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3455 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3455 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 1.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 3.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 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 -2.7475 4.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -1.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 5.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 21 2 0 0 0 0 10 21 1 0 0 0 0 11 24 2 0 0 0 0 12 25 2 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 22 2 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 23 2 0 0 0 0 18 23 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 29 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 32 2 0 0 0 0 30 37 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 37 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007624
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	490.25
ALogP	-0.9192
MLogP	3.99
XLogP	12.292
HDA	6
HBD	2
Rotatable Bonds	12
TPSA	100.47
RO5 Violation	1