NPASS drugs

Drug Information

Drug ID:	NPD7774
Drug Name:
Molecular Formula:	C33H34N4O3
Canonical SMILES:	OC(=Nc1ccccc1)N[C@H]1C(=O)N(c2ccccc2)c2c(N(C1=O)CC13CC4CC(C3)CC(C1)C4)cccc2
Standard InCHI:	InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40)/t22?,23?,24?,29-,33?/m1/s1
Standard InCHIKey:	RZERRLOTRSJIAW-NEPGVILWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7774

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	268
0.1-0.2	1894
0.2-0.3	13302
0.3-0.4	10968
0.4-0.5	3154
0.5-0.6	1231
0.6-0.7	73
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	0.6784	NPC222029
Remote Similarity	0.6784	NPC104345
Remote Similarity	0.678	NPC242269
Remote Similarity	0.6772	NPC53044
Remote Similarity	0.6686	NPC66936
Remote Similarity	0.6667	NPC109787
Remote Similarity	0.6647	NPC276085
Remote Similarity	0.6543	NPC276430
Remote Similarity	0.6485	NPC130251
Remote Similarity	0.6477	NPC106118
Remote Similarity	0.6458	NPC474430
Remote Similarity	0.6452	NPC307396
Remote Similarity	0.6446	NPC186284
Remote Similarity	0.6446	NPC301760
Remote Similarity	0.6446	NPC22082
Remote Similarity	0.642	NPC68650
Remote Similarity	0.6416	NPC295021
Remote Similarity	0.6412	NPC254798
Remote Similarity	0.638	NPC162417
Remote Similarity	0.638	NPC316104
Remote Similarity	0.6364	NPC132636
Remote Similarity	0.6343	NPC84317
Remote Similarity	0.6333	NPC63047
Remote Similarity	0.6333	NPC475248
Remote Similarity	0.6271	NPC154478
Remote Similarity	0.6257	NPC138293
Remote Similarity	0.6257	NPC113056
Remote Similarity	0.6242	NPC300299
Remote Similarity	0.6242	NPC475915
Remote Similarity	0.6237	NPC286994
Remote Similarity	0.6228	NPC83214
Remote Similarity	0.6207	NPC206592
Remote Similarity	0.6205	NPC471199
Remote Similarity	0.619	NPC207554
Remote Similarity	0.6176	NPC469537
Remote Similarity	0.6158	NPC94752
Remote Similarity	0.6154	NPC2823
Remote Similarity	0.6149	NPC252794
Remote Similarity	0.6139	NPC71684
Remote Similarity	0.6129	NPC313673
Remote Similarity	0.6129	NPC14849
Remote Similarity	0.6127	NPC212799
Remote Similarity	0.6119	NPC471191
Remote Similarity	0.6114	NPC154602
Remote Similarity	0.6111	NPC469741
Remote Similarity	0.6108	NPC325599
Remote Similarity	0.6108	NPC328611
Remote Similarity	0.6096	NPC147298
Remote Similarity	0.6096	NPC182057
Remote Similarity	0.6096	NPC131450
Remote Similarity	0.6089	NPC472538
Remote Similarity	0.608	NPC285381
Remote Similarity	0.6056	NPC472102
Remote Similarity	0.6056	NPC309531
Remote Similarity	0.6054	NPC291610
Remote Similarity	0.6054	NPC473743
Remote Similarity	0.6053	NPC21429
Remote Similarity	0.6044	NPC471130
Remote Similarity	0.6041	NPC472542
Remote Similarity	0.6041	NPC472541
Remote Similarity	0.604	NPC225400
Remote Similarity	0.6037	NPC9856
Remote Similarity	0.6029	NPC248601
Remote Similarity	0.6022	NPC475097
Remote Similarity	0.6022	NPC133470
Remote Similarity	0.6022	NPC88970
Remote Similarity	0.6022	NPC191863
Remote Similarity	0.6022	NPC289776
Remote Similarity	0.6012	NPC469949
Remote Similarity	0.6012	NPC476950
Remote Similarity	0.601	NPC470786
Remote Similarity	0.601	NPC471155
Remote Similarity	0.6	NPC126458
Remote Similarity	0.599	NPC472539
Remote Similarity	0.599	NPC472540
Remote Similarity	0.599	NPC470787
Remote Similarity	0.5989	NPC471743
Remote Similarity	0.5989	NPC189116
Remote Similarity	0.5989	NPC117032
Remote Similarity	0.5987	NPC313449
Remote Similarity	0.5981	NPC477715
Remote Similarity	0.598	NPC270241
Remote Similarity	0.5979	NPC313293
Remote Similarity	0.5979	NPC128582
Remote Similarity	0.5978	NPC473484
Remote Similarity	0.5976	NPC111428
Remote Similarity	0.5976	NPC473322
Remote Similarity	0.5972	NPC108339
Remote Similarity	0.5969	NPC2933
Remote Similarity	0.5965	NPC471164
Remote Similarity	0.5962	NPC288232
Remote Similarity	0.5952	NPC477714
Remote Similarity	0.5949	NPC470546
Remote Similarity	0.5949	NPC220698
Remote Similarity	0.5942	NPC471193
Remote Similarity	0.5942	NPC471194
Remote Similarity	0.5941	NPC469560
Remote Similarity	0.5938	NPC259626
Remote Similarity	0.5938	NPC133003
Remote Similarity	0.5936	NPC248862
Remote Similarity	0.5932	NPC243756
Remote Similarity	0.5931	NPC471319
Remote Similarity	0.5931	NPC471320
Remote Similarity	0.5924	NPC470544
Remote Similarity	0.5917	NPC471123
Remote Similarity	0.5916	NPC256288
Remote Similarity	0.5914	NPC355
Remote Similarity	0.5902	NPC223207
Remote Similarity	0.5899	NPC122106
Remote Similarity	0.5894	NPC72956
Remote Similarity	0.5889	NPC94167
Remote Similarity	0.5889	NPC172937
Remote Similarity	0.5886	NPC470545
Remote Similarity	0.5886	NPC264589
Remote Similarity	0.5886	NPC192209
Remote Similarity	0.5886	NPC469735
Remote Similarity	0.5882	NPC161861
Remote Similarity	0.5876	NPC229484
Remote Similarity	0.5876	NPC473329
Remote Similarity	0.587	NPC304074
Remote Similarity	0.587	NPC471771
Remote Similarity	0.587	NPC290755
Remote Similarity	0.5868	NPC194857
Remote Similarity	0.5868	NPC207428
Remote Similarity	0.5868	NPC32858
Remote Similarity	0.5866	NPC471132
Remote Similarity	0.5865	NPC153980
Remote Similarity	0.5865	NPC6865
Remote Similarity	0.5862	NPC311330
Remote Similarity	0.5856	NPC299594
Remote Similarity	0.5854	NPC322433
Remote Similarity	0.5854	NPC477937
Remote Similarity	0.5852	NPC469740
Remote Similarity	0.5847	NPC99632
Remote Similarity	0.5847	NPC282339
Remote Similarity	0.5846	NPC292675
Remote Similarity	0.5838	NPC279527
Remote Similarity	0.5838	NPC214960
Remote Similarity	0.5833	NPC470317
Remote Similarity	0.5828	NPC473418
Remote Similarity	0.5825	NPC473615
Remote Similarity	0.5824	NPC473003
Remote Similarity	0.5818	NPC145754
Remote Similarity	0.5816	NPC471196
Remote Similarity	0.5816	NPC471195
Remote Similarity	0.5815	NPC271734
Remote Similarity	0.5812	NPC16659
Remote Similarity	0.5808	NPC255447
Remote Similarity	0.5805	NPC477173
Remote Similarity	0.5803	NPC228835
Remote Similarity	0.5796	NPC246904
Remote Similarity	0.5795	NPC470440
Remote Similarity	0.5793	NPC79698
Remote Similarity	0.5793	NPC101719
Remote Similarity	0.5792	NPC225319
Remote Similarity	0.5789	NPC287358
Remote Similarity	0.5784	NPC295548
Remote Similarity	0.5784	NPC472106
Remote Similarity	0.5782	NPC471192
Remote Similarity	0.578	NPC470301
Remote Similarity	0.5777	NPC470488
Remote Similarity	0.5776	NPC316582
Remote Similarity	0.5774	NPC325479
Remote Similarity	0.5771	NPC136002
Remote Similarity	0.5765	NPC213629
Remote Similarity	0.5761	NPC472120
Remote Similarity	0.5761	NPC194881
Remote Similarity	0.5761	NPC472101
Remote Similarity	0.5761	NPC472117
Remote Similarity	0.5759	NPC265710
Remote Similarity	0.5759	NPC473573
Remote Similarity	0.5759	NPC474041
Remote Similarity	0.5759	NPC11126
Remote Similarity	0.5758	NPC471386
Remote Similarity	0.5752	NPC79618
Remote Similarity	0.5752	NPC20322
Remote Similarity	0.5752	NPC434
Remote Similarity	0.5751	NPC470205
Remote Similarity	0.575	NPC228515
Remote Similarity	0.5749	NPC472245
Remote Similarity	0.5749	NPC471945
Remote Similarity	0.5749	NPC471950
Remote Similarity	0.5749	NPC285192
Remote Similarity	0.5745	NPC469671
Remote Similarity	0.5745	NPC126676
Remote Similarity	0.5744	NPC141612
Remote Similarity	0.5744	NPC135601
Remote Similarity	0.5744	NPC17273
Remote Similarity	0.574	NPC471322
Remote Similarity	0.5738	NPC475990
Remote Similarity	0.5738	NPC221786
Remote Similarity	0.5738	NPC474880
Remote Similarity	0.5738	NPC469243
Remote Similarity	0.5736	NPC324091
Remote Similarity	0.5732	NPC22746
Remote Similarity	0.5732	NPC192533
Remote Similarity	0.5732	NPC222466
Remote Similarity	0.573	NPC477974
Remote Similarity	0.5729	NPC91179
Remote Similarity	0.5724	NPC313362

Drug Structure

NPD7774 OpenBabel08211712032D 42 48 0 0 1 0 0 0 0 0999 V2000 -5.1241 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7910 4.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5984 -1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4535 -1.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4719 4.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5447 3.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 0.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4022 -2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2572 -1.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7067 3.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9632 3.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8246 0.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0047 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6901 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5384 -0.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 0.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 1.4629 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6901 -0.0658 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3334 -0.4553 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.7316 -2.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4804 3.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8106 -0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 -0.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 -1.5398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9470 -0.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0102 -1.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8647 -3.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.5353 -2.9779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6099 -2.7198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -0.3076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4894 -1.1096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -1.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 -2.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 -3.4401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0788 -2.7525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6775 -2.9328 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 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 25 2 0 0 0 0 10 25 1 0 0 0 0 11 26 2 0 0 0 0 12 26 1 0 0 0 0 13 27 2 0 0 0 0 14 28 2 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 24 1 0 0 0 0 20 33 1 0 0 0 0 21 33 1 0 0 0 0 21 36 1 0 0 0 0 25 34 1 0 0 0 0 26 37 1 0 0 0 0 27 28 1 0 0 0 0 27 36 1 0 0 0 0 28 37 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 35 1 1 0 0 0 30 36 1 0 0 0 0 30 38 2 0 0 0 0 31 37 1 0 0 0 0 31 39 2 0 0 0 0 32 34 2 3 0 0 0 32 35 1 0 0 0 0 32 40 1 0 0 0 0 35 41 1 0 0 0 0 40 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000712
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311147
ChEBI
CAS Number

Drug Properties

Molecular Weight	534.26
ALogP	-1.6269
MLogP	4.32
XLogP	10.188
HDA	7
HBD	2
Rotatable Bonds	7
TPSA	85.24
RO5 Violation	1