NPASS drugs

Drug Information

Drug ID:	NPD6251
Drug Name:	RP-69698
Molecular Formula:	C25H27N5O
Canonical SMILES:	CC(c1n[nH]nn1)(CCCCOc1cc(cc(n1)c1ccccc1)c1ccccc1)C
Standard InCHI:	InChI=1S/C25H27N5O/c1-25(2,24-27-29-30-28-24)15-9-10-16-31-23-18-21(19-11-5-3-6-12-19)17-22(26-23)20-13-7-4-8-14-20/h3-8,11-14,17-18H,9-10,15-16H2,1-2H3,(H,27,28,29,30)
Standard InCHIKey:	ZFDATWDBAKWOKP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6251

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	511
0.1-0.2	2414
0.2-0.3	10084
0.3-0.4	4996
0.4-0.5	9772
0.5-0.6	2255
0.6-0.7	779
0.7-0.8	79
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	0.7809	NPC26850
Intermediate Similarity	0.764	NPC26872
Intermediate Similarity	0.7553	NPC283152
Intermediate Similarity	0.754	NPC312872
Intermediate Similarity	0.7525	NPC72211
Intermediate Similarity	0.7513	NPC70259
Intermediate Similarity	0.7512	NPC223427
Intermediate Similarity	0.7475	NPC285558
Intermediate Similarity	0.7462	NPC43787
Intermediate Similarity	0.7462	NPC205934
Intermediate Similarity	0.7407	NPC56618
Intermediate Similarity	0.7396	NPC176127
Intermediate Similarity	0.7391	NPC177404
Intermediate Similarity	0.7371	NPC204385
Intermediate Similarity	0.7363	NPC11017
Intermediate Similarity	0.7363	NPC329747
Intermediate Similarity	0.7358	NPC84478
Intermediate Similarity	0.7344	NPC206201
Intermediate Similarity	0.734	NPC162484
Intermediate Similarity	0.7339	NPC180504
Intermediate Similarity	0.7327	NPC267423
Intermediate Similarity	0.7327	NPC476044
Intermediate Similarity	0.7323	NPC79293
Intermediate Similarity	0.7323	NPC279401
Intermediate Similarity	0.7316	NPC288943
Intermediate Similarity	0.7296	NPC242928
Intermediate Similarity	0.7291	NPC291535
Intermediate Similarity	0.7291	NPC475085
Intermediate Similarity	0.7291	NPC475112
Intermediate Similarity	0.7277	NPC329793
Intermediate Similarity	0.7268	NPC476106
Intermediate Similarity	0.726	NPC208284
Intermediate Similarity	0.7258	NPC118511
Intermediate Similarity	0.7254	NPC474798
Intermediate Similarity	0.7245	NPC66083
Intermediate Similarity	0.7231	NPC473189
Intermediate Similarity	0.7214	NPC243834
Intermediate Similarity	0.7214	NPC70956
Intermediate Similarity	0.7212	NPC123976
Intermediate Similarity	0.7212	NPC167860
Intermediate Similarity	0.7198	NPC470931
Intermediate Similarity	0.7192	NPC176538
Intermediate Similarity	0.7188	NPC211997
Intermediate Similarity	0.7184	NPC472111
Intermediate Similarity	0.7163	NPC473181
Intermediate Similarity	0.7157	NPC232727
Intermediate Similarity	0.715	NPC475190
Intermediate Similarity	0.7143	NPC287437
Intermediate Similarity	0.7135	NPC134586
Intermediate Similarity	0.7129	NPC199667
Intermediate Similarity	0.7115	NPC475910
Intermediate Similarity	0.7115	NPC476465
Intermediate Similarity	0.7114	NPC131017
Intermediate Similarity	0.71	NPC280964
Intermediate Similarity	0.71	NPC133140
Intermediate Similarity	0.71	NPC114335
Intermediate Similarity	0.71	NPC195268
Intermediate Similarity	0.71	NPC141915
Intermediate Similarity	0.7087	NPC475774
Intermediate Similarity	0.7087	NPC476138
Intermediate Similarity	0.7087	NPC245816
Intermediate Similarity	0.7085	NPC76748
Intermediate Similarity	0.7085	NPC471593
Intermediate Similarity	0.7081	NPC201697
Intermediate Similarity	0.7077	NPC118776
Intermediate Similarity	0.7071	NPC473177
Intermediate Similarity	0.707	NPC477533
Intermediate Similarity	0.7062	NPC473180
Intermediate Similarity	0.7062	NPC94157
Intermediate Similarity	0.7059	NPC128823
Intermediate Similarity	0.7053	NPC470930
Intermediate Similarity	0.705	NPC92111
Intermediate Similarity	0.7048	NPC471304
Intermediate Similarity	0.7048	NPC290689
Intermediate Similarity	0.7037	NPC477532
Intermediate Similarity	0.7035	NPC296527
Intermediate Similarity	0.7005	NPC62069
Intermediate Similarity	0.7005	NPC469440
Intermediate Similarity	0.7	NPC469589
Remote Similarity	0.6995	NPC470549
Remote Similarity	0.6981	NPC264176
Remote Similarity	0.6981	NPC472098
Remote Similarity	0.6981	NPC48353
Remote Similarity	0.698	NPC307963
Remote Similarity	0.6977	NPC96321
Remote Similarity	0.6977	NPC473041
Remote Similarity	0.6976	NPC4071
Remote Similarity	0.6976	NPC476578
Remote Similarity	0.6976	NPC476582
Remote Similarity	0.6967	NPC269367
Remote Similarity	0.6965	NPC469390
Remote Similarity	0.6963	NPC170114
Remote Similarity	0.6961	NPC267928
Remote Similarity	0.6952	NPC82548
Remote Similarity	0.6948	NPC469592
Remote Similarity	0.6948	NPC471080
Remote Similarity	0.6948	NPC476287
Remote Similarity	0.6944	NPC60553
Remote Similarity	0.6944	NPC193267
Remote Similarity	0.6944	NPC213530
Remote Similarity	0.6942	NPC477019
Remote Similarity	0.6942	NPC19872
Remote Similarity	0.6942	NPC234197
Remote Similarity	0.6939	NPC222592
Remote Similarity	0.6939	NPC168486
Remote Similarity	0.6938	NPC323345
Remote Similarity	0.6938	NPC470164
Remote Similarity	0.6919	NPC174758
Remote Similarity	0.6912	NPC132642
Remote Similarity	0.6912	NPC251090
Remote Similarity	0.6905	NPC193777
Remote Similarity	0.6905	NPC313189
Remote Similarity	0.6901	NPC26679
Remote Similarity	0.6897	NPC473178
Remote Similarity	0.6895	NPC159319
Remote Similarity	0.6891	NPC158129
Remote Similarity	0.689	NPC36229
Remote Similarity	0.689	NPC16452
Remote Similarity	0.689	NPC476581
Remote Similarity	0.6884	NPC42591
Remote Similarity	0.6881	NPC198503
Remote Similarity	0.6878	NPC285635
Remote Similarity	0.6875	NPC295898
Remote Similarity	0.6875	NPC135887
Remote Similarity	0.6875	NPC199277
Remote Similarity	0.6869	NPC478074
Remote Similarity	0.6866	NPC110741
Remote Similarity	0.6866	NPC473179
Remote Similarity	0.6857	NPC475841
Remote Similarity	0.6857	NPC474145
Remote Similarity	0.6857	NPC45190
Remote Similarity	0.6856	NPC471294
Remote Similarity	0.685	NPC61350
Remote Similarity	0.6847	NPC252251
Remote Similarity	0.6847	NPC315822
Remote Similarity	0.6842	NPC315214
Remote Similarity	0.6842	NPC47298
Remote Similarity	0.684	NPC174672
Remote Similarity	0.684	NPC209769
Remote Similarity	0.6837	NPC16066
Remote Similarity	0.6835	NPC472099
Remote Similarity	0.683	NPC469554
Remote Similarity	0.6829	NPC13880
Remote Similarity	0.6827	NPC470586
Remote Similarity	0.6825	NPC249583
Remote Similarity	0.6822	NPC296482
Remote Similarity	0.6822	NPC251160
Remote Similarity	0.6822	NPC53069
Remote Similarity	0.6822	NPC202768
Remote Similarity	0.682	NPC469594
Remote Similarity	0.681	NPC137929
Remote Similarity	0.681	NPC164374
Remote Similarity	0.6806	NPC148183
Remote Similarity	0.6806	NPC32028
Remote Similarity	0.6806	NPC152768
Remote Similarity	0.6804	NPC280799
Remote Similarity	0.6802	NPC88363
Remote Similarity	0.6802	NPC157931
Remote Similarity	0.68	NPC94943
Remote Similarity	0.6789	NPC255229
Remote Similarity	0.6789	NPC81229
Remote Similarity	0.6786	NPC475253
Remote Similarity	0.6786	NPC477531
Remote Similarity	0.6777	NPC300156
Remote Similarity	0.6774	NPC305984
Remote Similarity	0.6773	NPC280272
Remote Similarity	0.6771	NPC314954
Remote Similarity	0.6771	NPC471762
Remote Similarity	0.6769	NPC474409
Remote Similarity	0.6769	NPC208060
Remote Similarity	0.6766	NPC194040
Remote Similarity	0.6761	NPC185782
Remote Similarity	0.6756	NPC101543
Remote Similarity	0.6753	NPC126481
Remote Similarity	0.675	NPC190007
Remote Similarity	0.675	NPC284678
Remote Similarity	0.6746	NPC31930
Remote Similarity	0.6745	NPC135549
Remote Similarity	0.6745	NPC4687
Remote Similarity	0.6741	NPC209174
Remote Similarity	0.6734	NPC477891
Remote Similarity	0.6731	NPC18487
Remote Similarity	0.673	NPC264166
Remote Similarity	0.673	NPC118832
Remote Similarity	0.673	NPC329708
Remote Similarity	0.673	NPC47059
Remote Similarity	0.673	NPC165349
Remote Similarity	0.673	NPC274291
Remote Similarity	0.673	NPC475070
Remote Similarity	0.6728	NPC274982
Remote Similarity	0.6727	NPC310118
Remote Similarity	0.6717	NPC472168
Remote Similarity	0.6717	NPC72980
Remote Similarity	0.6714	NPC287208
Remote Similarity	0.6713	NPC266931
Remote Similarity	0.6712	NPC298436
Remote Similarity	0.6701	NPC1527
Remote Similarity	0.67	NPC212535
Remote Similarity	0.67	NPC128751
Remote Similarity	0.67	NPC246700

Drug Structure

NPD6251 OpenBabel08211709092D 32 35 0 0 0 0 0 0 0 0999 V2000 0.0000 3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 0.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 0.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 19 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 20 1 0 0 0 0 15 25 1 0 0 0 0 16 31 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010323
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	413.22
ALogP	-0.1623
MLogP	3.55
XLogP	9.845
HDA	5
HBD	1
Rotatable Bonds	11
TPSA	76.58
RO5 Violation	1