NPASS drugs

Drug Information

Drug ID:	NPD7678
Drug Name:
Molecular Formula:	C32H31N5O
Canonical SMILES:	CCCCCc1c(c2ccc3c(c2)ccc(c3)OCc2n[nH]nn2)n(c2c1cccc2)Cc1ccccc1
Standard InCHI:	InChI=1S/C32H31N5O/c1-2-3-5-13-29-28-12-8-9-14-30(28)37(21-23-10-6-4-7-11-23)32(29)26-16-15-25-20-27(18-17-24(25)19-26)38-22-31-33-35-36-34-31/h4,6-12,14-20H,2-3,5,13,21-22H2,1H3,(H,33,34,35,36)
Standard InCHIKey:	BDPXZFKVHDEPIQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7678

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	584
0.1-0.2	2547
0.2-0.3	10071
0.3-0.4	5079
0.4-0.5	9349
0.5-0.6	2452
0.6-0.7	702
0.7-0.8	106
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	0.7981	NPC94157
Intermediate Similarity	0.7925	NPC473181
Intermediate Similarity	0.7892	NPC475253
Intermediate Similarity	0.7887	NPC199667
Intermediate Similarity	0.7814	NPC473180
Intermediate Similarity	0.7808	NPC132642
Intermediate Similarity	0.7727	NPC477533
Intermediate Similarity	0.7689	NPC475774
Intermediate Similarity	0.7679	NPC473185
Intermediate Similarity	0.7588	NPC180504
Intermediate Similarity	0.7467	NPC473186
Intermediate Similarity	0.7465	NPC11017
Intermediate Similarity	0.7444	NPC473179
Intermediate Similarity	0.7443	NPC208284
Intermediate Similarity	0.7414	NPC473183
Intermediate Similarity	0.7412	NPC252251
Intermediate Similarity	0.7403	NPC473184
Intermediate Similarity	0.7403	NPC39370
Intermediate Similarity	0.7397	NPC290689
Intermediate Similarity	0.7349	NPC267423
Intermediate Similarity	0.7348	NPC477531
Intermediate Similarity	0.7346	NPC473178
Intermediate Similarity	0.7325	NPC202503
Intermediate Similarity	0.7306	NPC470931
Intermediate Similarity	0.7304	NPC209174
Intermediate Similarity	0.7301	NPC477532
Intermediate Similarity	0.7297	NPC271215
Intermediate Similarity	0.7297	NPC149471
Intermediate Similarity	0.7265	NPC470549
Intermediate Similarity	0.7255	NPC56618
Intermediate Similarity	0.7249	NPC227908
Intermediate Similarity	0.7248	NPC285558
Intermediate Similarity	0.7238	NPC242928
Intermediate Similarity	0.7232	NPC170114
Intermediate Similarity	0.7212	NPC46451
Intermediate Similarity	0.721	NPC329631
Intermediate Similarity	0.721	NPC473182
Intermediate Similarity	0.7209	NPC72211
Intermediate Similarity	0.7206	NPC312872
Intermediate Similarity	0.7202	NPC162484
Intermediate Similarity	0.7198	NPC474798
Intermediate Similarity	0.7196	NPC70259
Intermediate Similarity	0.7195	NPC469589
Intermediate Similarity	0.7195	NPC201697
Intermediate Similarity	0.7169	NPC470930
Intermediate Similarity	0.7168	NPC100079
Intermediate Similarity	0.7168	NPC23614
Intermediate Similarity	0.7162	NPC188420
Intermediate Similarity	0.715	NPC205934
Intermediate Similarity	0.715	NPC43787
Intermediate Similarity	0.7143	NPC329747
Intermediate Similarity	0.7136	NPC114335
Intermediate Similarity	0.7136	NPC472111
Intermediate Similarity	0.7136	NPC280964
Intermediate Similarity	0.7136	NPC141915
Intermediate Similarity	0.7124	NPC476999
Intermediate Similarity	0.7112	NPC476997
Intermediate Similarity	0.7103	NPC475190
Intermediate Similarity	0.7097	NPC476582
Intermediate Similarity	0.7097	NPC4071
Intermediate Similarity	0.7097	NPC476578
Intermediate Similarity	0.7095	NPC473189
Intermediate Similarity	0.7094	NPC469554
Intermediate Similarity	0.7089	NPC11408
Intermediate Similarity	0.7089	NPC92111
Intermediate Similarity	0.7085	NPC26850
Intermediate Similarity	0.7082	NPC476998
Intermediate Similarity	0.7082	NPC476996
Intermediate Similarity	0.7081	NPC176127
Intermediate Similarity	0.7072	NPC476465
Intermediate Similarity	0.7064	NPC329793
Intermediate Similarity	0.7062	NPC204385
Intermediate Similarity	0.7048	NPC84478
Intermediate Similarity	0.7045	NPC476138
Intermediate Similarity	0.7045	NPC245816
Intermediate Similarity	0.7045	NPC223427
Intermediate Similarity	0.7042	NPC76748
Intermediate Similarity	0.7039	NPC314954
Intermediate Similarity	0.7039	NPC476994
Intermediate Similarity	0.7035	NPC235076
Intermediate Similarity	0.7033	NPC206201
Intermediate Similarity	0.7032	NPC476044
Intermediate Similarity	0.7031	NPC86078
Intermediate Similarity	0.703	NPC118511
Intermediate Similarity	0.7029	NPC217554
Intermediate Similarity	0.7028	NPC473177
Intermediate Similarity	0.7027	NPC313189
Intermediate Similarity	0.7027	NPC135549
Intermediate Similarity	0.7022	NPC472098
Intermediate Similarity	0.7022	NPC48353
Intermediate Similarity	0.7022	NPC251160
Intermediate Similarity	0.7021	NPC101543
Intermediate Similarity	0.7018	NPC128823
Intermediate Similarity	0.7018	NPC287437
Intermediate Similarity	0.7014	NPC164374
Intermediate Similarity	0.7014	NPC16452
Intermediate Similarity	0.7014	NPC36229
Intermediate Similarity	0.7014	NPC476581
Intermediate Similarity	0.7014	NPC137929
Intermediate Similarity	0.7012	NPC284141
Intermediate Similarity	0.7009	NPC470020
Intermediate Similarity	0.7009	NPC123976
Intermediate Similarity	0.7009	NPC167860
Intermediate Similarity	0.7	NPC475112
Intermediate Similarity	0.7	NPC291535
Intermediate Similarity	0.7	NPC475085
Remote Similarity	0.6995	NPC296527
Remote Similarity	0.6991	NPC471080
Remote Similarity	0.6991	NPC131017
Remote Similarity	0.6991	NPC469592
Remote Similarity	0.6986	NPC234197
Remote Similarity	0.6986	NPC477019
Remote Similarity	0.6982	NPC476106
Remote Similarity	0.6977	NPC133140
Remote Similarity	0.6977	NPC195268
Remote Similarity	0.6958	NPC477066
Remote Similarity	0.6953	NPC470018
Remote Similarity	0.6951	NPC193777
Remote Similarity	0.6947	NPC264176
Remote Similarity	0.6947	NPC171409
Remote Similarity	0.6947	NPC53069
Remote Similarity	0.6947	NPC96405
Remote Similarity	0.6947	NPC296482
Remote Similarity	0.6947	NPC202768
Remote Similarity	0.6944	NPC307963
Remote Similarity	0.6943	NPC204446
Remote Similarity	0.6935	NPC26872
Remote Similarity	0.6929	NPC478081
Remote Similarity	0.6927	NPC267928
Remote Similarity	0.6927	NPC243834
Remote Similarity	0.6927	NPC70956
Remote Similarity	0.6923	NPC74575
Remote Similarity	0.692	NPC475910
Remote Similarity	0.6916	NPC478074
Remote Similarity	0.6916	NPC476287
Remote Similarity	0.6909	NPC176538
Remote Similarity	0.6909	NPC19872
Remote Similarity	0.6904	NPC476995
Remote Similarity	0.6897	NPC280272
Remote Similarity	0.6891	NPC277351
Remote Similarity	0.6889	NPC209769
Remote Similarity	0.6883	NPC225279
Remote Similarity	0.6878	NPC49547
Remote Similarity	0.6878	NPC31930
Remote Similarity	0.6878	NPC232727
Remote Similarity	0.6872	NPC26679
Remote Similarity	0.687	NPC469594
Remote Similarity	0.6861	NPC165349
Remote Similarity	0.6861	NPC47059
Remote Similarity	0.6861	NPC118832
Remote Similarity	0.6861	NPC329708
Remote Similarity	0.6861	NPC264166
Remote Similarity	0.6861	NPC274291
Remote Similarity	0.686	NPC478082
Remote Similarity	0.686	NPC477067
Remote Similarity	0.6858	NPC471304
Remote Similarity	0.6849	NPC96584
Remote Similarity	0.6849	NPC141053
Remote Similarity	0.6849	NPC255800
Remote Similarity	0.6847	NPC295898
Remote Similarity	0.6844	NPC82548
Remote Similarity	0.6844	NPC287208
Remote Similarity	0.6842	NPC266931
Remote Similarity	0.683	NPC470164
Remote Similarity	0.683	NPC323345
Remote Similarity	0.6824	NPC118121
Remote Similarity	0.6814	NPC174758
Remote Similarity	0.681	NPC211997
Remote Similarity	0.681	NPC472099
Remote Similarity	0.6805	NPC30540
Remote Similarity	0.6804	NPC251090
Remote Similarity	0.6798	NPC112206
Remote Similarity	0.6798	NPC202605
Remote Similarity	0.6792	NPC295228
Remote Similarity	0.679	NPC473540
Remote Similarity	0.6787	NPC18487
Remote Similarity	0.6767	NPC193267
Remote Similarity	0.6767	NPC213530
Remote Similarity	0.6766	NPC98371
Remote Similarity	0.6766	NPC313884
Remote Similarity	0.6765	NPC474688
Remote Similarity	0.6762	NPC134586
Remote Similarity	0.6761	NPC26543
Remote Similarity	0.676	NPC472589
Remote Similarity	0.6759	NPC128751
Remote Similarity	0.6753	NPC305984
Remote Similarity	0.6752	NPC144452
Remote Similarity	0.6751	NPC253580
Remote Similarity	0.6751	NPC315822
Remote Similarity	0.6748	NPC17437
Remote Similarity	0.6747	NPC472588
Remote Similarity	0.674	NPC185782
Remote Similarity	0.6735	NPC208522
Remote Similarity	0.6735	NPC81939
Remote Similarity	0.6732	NPC177404
Remote Similarity	0.673	NPC283152
Remote Similarity	0.6728	NPC469497
Remote Similarity	0.6728	NPC106833
Remote Similarity	0.6725	NPC294620
Remote Similarity	0.6724	NPC303658

Drug Structure

NPD7678 OpenBabel08211712032D 39 44 0 0 0 0 0 0 0 0999 V2000 -3.9839 5.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7270 4.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6781 5.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9855 0.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4212 4.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7776 1.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2424 0.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5936 5.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0936 4.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8265 2.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2913 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5936 5.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3723 4.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5936 3.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1323 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0834 1.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 2.7024 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 -7.1449 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0936 4.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1154 4.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5936 3.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0109 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 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 -8.9244 2.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 1.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 0.9706 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 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 28 2 0 0 0 0 13 29 1 0 0 0 0 14 30 2 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 27 2 0 0 0 0 19 24 1 0 0 0 0 19 26 2 0 0 0 0 20 25 2 0 0 0 0 20 27 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 31 1 0 0 0 0 22 38 1 0 0 0 0 24 25 1 0 0 0 0 26 32 1 0 0 0 0 27 38 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 32 2 0 0 0 0 30 37 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 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 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006185
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	501.25
ALogP	-1.2884
MLogP	4.32
XLogP	11.397
HDA	5
HBD	1
Rotatable Bonds	11
TPSA	68.62
RO5 Violation	1