NPASS drugs

Drug Information

Drug ID:	NPD6328
Drug Name:
Molecular Formula:	C25H31N7O3
Canonical SMILES:	OC(=O)CN[C@@](C(=O)N1CCCC1)(c1ccc2c(c1)nc(n2C)CNc1ccc(cc1)C(=N)N)C
Standard InCHI:	InChI=1S/C25H31N7O3/c1-25(29-15-22(33)34,24(35)32-11-3-4-12-32)17-7-10-20-19(13-17)30-21(31(20)2)14-28-18-8-5-16(6-9-18)23(26)27/h5-10,13,28-29H,3-4,11-12,14-15H2,1-2H3,(H3,26,27)(H,33,34)/t25-/m1/s1
Standard InCHIKey:	MAOALPSHCIBFJZ-RUZDIDTESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6328

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	391
0.1-0.2	3451
0.2-0.3	16612
0.3-0.4	6491
0.4-0.5	1648
0.5-0.6	1681
0.6-0.7	578
0.7-0.8	38
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	0.75	NPC473376
Intermediate Similarity	0.7393	NPC71238
Intermediate Similarity	0.7387	NPC69843
Intermediate Similarity	0.735	NPC476341
Intermediate Similarity	0.7323	NPC91179
Intermediate Similarity	0.729	NPC54981
Intermediate Similarity	0.7281	NPC267811
Intermediate Similarity	0.7258	NPC114209
Intermediate Similarity	0.7245	NPC161861
Intermediate Similarity	0.7235	NPC177996
Intermediate Similarity	0.7235	NPC147983
Intermediate Similarity	0.723	NPC116555
Intermediate Similarity	0.7225	NPC300238
Intermediate Similarity	0.7222	NPC54744
Intermediate Similarity	0.715	NPC16659
Intermediate Similarity	0.7143	NPC171393
Intermediate Similarity	0.7143	NPC295452
Intermediate Similarity	0.7123	NPC238945
Intermediate Similarity	0.7121	NPC317054
Intermediate Similarity	0.7108	NPC17059
Intermediate Similarity	0.71	NPC11126
Intermediate Similarity	0.71	NPC265710
Intermediate Similarity	0.7078	NPC470732
Intermediate Similarity	0.7078	NPC470731
Intermediate Similarity	0.7059	NPC94752
Intermediate Similarity	0.705	NPC473380
Intermediate Similarity	0.705	NPC240088
Intermediate Similarity	0.7044	NPC228835
Intermediate Similarity	0.7042	NPC317701
Intermediate Similarity	0.704	NPC312942
Intermediate Similarity	0.704	NPC327095
Intermediate Similarity	0.7039	NPC324091
Intermediate Similarity	0.7037	NPC478158
Intermediate Similarity	0.701	NPC133003
Intermediate Similarity	0.701	NPC308931
Intermediate Similarity	0.701	NPC99939
Intermediate Similarity	0.7009	NPC40455
Intermediate Similarity	0.7009	NPC476817
Remote Similarity	0.6991	NPC323244
Remote Similarity	0.6986	NPC282247
Remote Similarity	0.698	NPC40530
Remote Similarity	0.698	NPC314281
Remote Similarity	0.6978	NPC19170
Remote Similarity	0.6967	NPC474389
Remote Similarity	0.6931	NPC219336
Remote Similarity	0.6912	NPC470205
Remote Similarity	0.6908	NPC321708
Remote Similarity	0.6893	NPC141612
Remote Similarity	0.6893	NPC135601
Remote Similarity	0.6893	NPC17273
Remote Similarity	0.6886	NPC297862
Remote Similarity	0.6881	NPC15573
Remote Similarity	0.6881	NPC183662
Remote Similarity	0.6881	NPC217372
Remote Similarity	0.6878	NPC478157
Remote Similarity	0.6878	NPC21429
Remote Similarity	0.6875	NPC272174
Remote Similarity	0.6872	NPC102592
Remote Similarity	0.6872	NPC79356
Remote Similarity	0.687	NPC328924
Remote Similarity	0.687	NPC267078
Remote Similarity	0.687	NPC935
Remote Similarity	0.6866	NPC54420
Remote Similarity	0.6864	NPC471194
Remote Similarity	0.6864	NPC6865
Remote Similarity	0.6864	NPC153980
Remote Similarity	0.6864	NPC471193
Remote Similarity	0.6842	NPC476460
Remote Similarity	0.684	NPC474357
Remote Similarity	0.6827	NPC213629
Remote Similarity	0.6818	NPC72956
Remote Similarity	0.6818	NPC320968
Remote Similarity	0.6814	NPC31097
Remote Similarity	0.6814	NPC469896
Remote Similarity	0.6808	NPC171317
Remote Similarity	0.6804	NPC162860
Remote Similarity	0.6804	NPC476297
Remote Similarity	0.6804	NPC476219
Remote Similarity	0.6797	NPC89987
Remote Similarity	0.6787	NPC75634
Remote Similarity	0.6786	NPC475736
Remote Similarity	0.6776	NPC293917
Remote Similarity	0.6772	NPC42483
Remote Similarity	0.677	NPC474896
Remote Similarity	0.6762	NPC74619
Remote Similarity	0.6753	NPC470323
Remote Similarity	0.6745	NPC294693
Remote Similarity	0.6743	NPC471191
Remote Similarity	0.672	NPC216159
Remote Similarity	0.6716	NPC145885
Remote Similarity	0.6716	NPC84827
Remote Similarity	0.6716	NPC14113
Remote Similarity	0.6713	NPC471944
Remote Similarity	0.6712	NPC243850
Remote Similarity	0.6711	NPC64216
Remote Similarity	0.671	NPC470729
Remote Similarity	0.671	NPC477175
Remote Similarity	0.671	NPC477176
Remote Similarity	0.671	NPC470730
Remote Similarity	0.67	NPC469938
Remote Similarity	0.67	NPC56233
Remote Similarity	0.6696	NPC471192
Remote Similarity	0.6695	NPC472207
Remote Similarity	0.6683	NPC248041
Remote Similarity	0.6683	NPC271734
Remote Similarity	0.6683	NPC126709
Remote Similarity	0.6681	NPC477177
Remote Similarity	0.6681	NPC475859
Remote Similarity	0.6681	NPC475969
Remote Similarity	0.6681	NPC474877
Remote Similarity	0.6667	NPC253987
Remote Similarity	0.6667	NPC143533
Remote Similarity	0.6667	NPC151635
Remote Similarity	0.6652	NPC165743
Remote Similarity	0.6652	NPC474195
Remote Similarity	0.6651	NPC62749
Remote Similarity	0.665	NPC299594
Remote Similarity	0.6637	NPC281049
Remote Similarity	0.6635	NPC477003
Remote Similarity	0.6633	NPC194881
Remote Similarity	0.6633	NPC470203
Remote Similarity	0.6624	NPC63279
Remote Similarity	0.6623	NPC187145
Remote Similarity	0.662	NPC106118
Remote Similarity	0.662	NPC474180
Remote Similarity	0.662	NPC188821
Remote Similarity	0.6617	NPC49217
Remote Similarity	0.6615	NPC470440
Remote Similarity	0.6615	NPC469975
Remote Similarity	0.6609	NPC474196
Remote Similarity	0.6602	NPC283219
Remote Similarity	0.66	NPC271797
Remote Similarity	0.66	NPC21174
Remote Similarity	0.6596	NPC158055
Remote Similarity	0.6596	NPC297642
Remote Similarity	0.6595	NPC191382
Remote Similarity	0.6595	NPC56109
Remote Similarity	0.6595	NPC156003
Remote Similarity	0.6585	NPC267885
Remote Similarity	0.6583	NPC470204
Remote Similarity	0.6578	NPC477979
Remote Similarity	0.6571	NPC476527
Remote Similarity	0.657	NPC88110
Remote Similarity	0.6553	NPC284775
Remote Similarity	0.6553	NPC14849
Remote Similarity	0.6552	NPC471943
Remote Similarity	0.6544	NPC220797
Remote Similarity	0.6544	NPC153123
Remote Similarity	0.6544	NPC475914
Remote Similarity	0.6544	NPC100321
Remote Similarity	0.6544	NPC268744
Remote Similarity	0.6544	NPC201266
Remote Similarity	0.6544	NPC474318
Remote Similarity	0.6542	NPC326422
Remote Similarity	0.6537	NPC149155
Remote Similarity	0.6537	NPC110500
Remote Similarity	0.6537	NPC203468
Remote Similarity	0.6532	NPC270241
Remote Similarity	0.653	NPC57398
Remote Similarity	0.6528	NPC141454
Remote Similarity	0.6528	NPC204141
Remote Similarity	0.6526	NPC210123
Remote Similarity	0.6522	NPC155444
Remote Similarity	0.6522	NPC213468
Remote Similarity	0.652	NPC6982
Remote Similarity	0.6518	NPC63109
Remote Similarity	0.6514	NPC269203
Remote Similarity	0.6514	NPC77241
Remote Similarity	0.6514	NPC13456
Remote Similarity	0.6514	NPC166209
Remote Similarity	0.6509	NPC473666
Remote Similarity	0.6509	NPC175474
Remote Similarity	0.6507	NPC270834
Remote Similarity	0.65	NPC68650
Remote Similarity	0.6498	NPC473640
Remote Similarity	0.6497	NPC200743
Remote Similarity	0.6495	NPC471386
Remote Similarity	0.6494	NPC229893
Remote Similarity	0.6493	NPC478077
Remote Similarity	0.6493	NPC235684
Remote Similarity	0.6491	NPC477714
Remote Similarity	0.6488	NPC477420
Remote Similarity	0.6488	NPC477418
Remote Similarity	0.6486	NPC471155
Remote Similarity	0.6484	NPC54537
Remote Similarity	0.6484	NPC475506
Remote Similarity	0.6481	NPC476491
Remote Similarity	0.6476	NPC472119
Remote Similarity	0.6476	NPC322064
Remote Similarity	0.6473	NPC64436
Remote Similarity	0.6471	NPC28945
Remote Similarity	0.6466	NPC472846
Remote Similarity	0.6465	NPC304203
Remote Similarity	0.6463	NPC314882
Remote Similarity	0.646	NPC31700
Remote Similarity	0.6459	NPC184932
Remote Similarity	0.6459	NPC472861
Remote Similarity	0.6459	NPC191415
Remote Similarity	0.6456	NPC248862
Remote Similarity	0.6456	NPC328611

Drug Structure

NPD6328 OpenBabel08211709092D 41 44 0 0 1 0 0 0 0 0999 V2000 -3.8282 -3.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 0.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9881 0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1413 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4858 -0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4858 0.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6235 -0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 0.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 0.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7147 0.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 -0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7767 -1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5525 -0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0106 -2.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9747 0.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6235 -1.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 0.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 -1.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 -0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5747 -0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8574 -2.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9525 0.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 -1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3170 -2.2577 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4414 -0.7910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4414 0.9025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0414 0.0557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1638 -2.7466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5821 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 -4.3170 -0.5641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7042 -2.2577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8574 -3.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7837 -1.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9525 -1.6378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 -0.7910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 0.9025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5525 0.9025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1638 -3.7244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7042 -4.2133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 16 2 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 7 17 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 10 20 1 0 0 0 0 11 32 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 14 28 1 0 0 0 0 15 22 1 0 0 0 0 15 29 1 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 30 2 0 0 0 0 21 31 1 0 0 0 0 22 33 2 0 0 0 0 22 34 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 24 32 1 0 0 0 0 24 35 2 0 0 0 0 25 1 1 6 0 0 0 25 29 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 34 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001762
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9826322
ChEBI
CAS Number

Drug Properties

Molecular Weight	477.25
ALogP	-2.6649
MLogP	3.11
XLogP	-0.229
HDA	10
HBD	5
Rotatable Bonds	14
TPSA	149.36
RO5 Violation	0