NPASS drugs

Drug Information

Drug ID:	NPD6665
Drug Name:	DU-1777
Molecular Formula:	C26H37N5O7
Canonical SMILES:	NCCCC[C@@H](C(=N[C@@H](C(=O)O)CCC(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O)O)N=C(c1cccnc1)O
Standard InCHI:	InChI=1S/C26H37N5O7/c27-12-4-3-8-18(29-23(33)17-7-5-13-28-15-17)24(34)30-19(25(35)36)10-11-22(32)31-20-9-2-1-6-16(20)14-21(31)26(37)38/h5,7,13,15-16,18-21H,1-4,6,8-12,14,27H2,(H,29,33)(H,30,34)(H,35,36)(H,37,38)/t16-,18-,19+,20-,21-/m0/s1
Standard InCHIKey:	UBZCHWIFLRXSRK-RQUKQETFSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6665

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	251
0.1-0.2	1547
0.2-0.3	9068
0.3-0.4	13404
0.4-0.5	3102
0.5-0.6	1798
0.6-0.7	1523
0.7-0.8	197
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	0.7788	NPC24370
Intermediate Similarity	0.7788	NPC319232
Intermediate Similarity	0.7784	NPC283219
Intermediate Similarity	0.7749	NPC117244
Intermediate Similarity	0.7749	NPC473763
Intermediate Similarity	0.7744	NPC293917
Intermediate Similarity	0.7727	NPC473376
Intermediate Similarity	0.7725	NPC94752
Intermediate Similarity	0.7717	NPC469938
Intermediate Similarity	0.7707	NPC281049
Intermediate Similarity	0.7688	NPC248462
Intermediate Similarity	0.7688	NPC248041
Intermediate Similarity	0.7688	NPC126709
Intermediate Similarity	0.767	NPC315804
Intermediate Similarity	0.767	NPC313804
Intermediate Similarity	0.7644	NPC213629
Intermediate Similarity	0.7634	NPC111275
Intermediate Similarity	0.7634	NPC145885
Intermediate Similarity	0.7634	NPC84827
Intermediate Similarity	0.7634	NPC14113
Intermediate Similarity	0.7626	NPC57398
Intermediate Similarity	0.7622	NPC110500
Intermediate Similarity	0.7622	NPC149155
Intermediate Similarity	0.7622	NPC203468
Intermediate Similarity	0.7619	NPC207851
Intermediate Similarity	0.7619	NPC228835
Intermediate Similarity	0.7602	NPC171317
Intermediate Similarity	0.7592	NPC17059
Intermediate Similarity	0.7586	NPC82370
Intermediate Similarity	0.7581	NPC267885
Intermediate Similarity	0.7574	NPC478158
Intermediate Similarity	0.757	NPC323752
Intermediate Similarity	0.7561	NPC478157
Intermediate Similarity	0.7552	NPC321708
Intermediate Similarity	0.7541	NPC41717
Intermediate Similarity	0.754	NPC183662
Intermediate Similarity	0.754	NPC217372
Intermediate Similarity	0.754	NPC15573
Intermediate Similarity	0.7539	NPC235684
Intermediate Similarity	0.7529	NPC29702
Intermediate Similarity	0.7513	NPC83111
Intermediate Similarity	0.75	NPC219336
Intermediate Similarity	0.7475	NPC54420
Intermediate Similarity	0.7463	NPC75634
Intermediate Similarity	0.7448	NPC62749
Intermediate Similarity	0.7441	NPC64216
Intermediate Similarity	0.7437	NPC315491
Intermediate Similarity	0.7437	NPC45459
Intermediate Similarity	0.7427	NPC54744
Intermediate Similarity	0.7424	NPC131887
Intermediate Similarity	0.7418	NPC476491
Intermediate Similarity	0.7407	NPC11126
Intermediate Similarity	0.7405	NPC78020
Intermediate Similarity	0.7402	NPC162860
Intermediate Similarity	0.7384	NPC65408
Intermediate Similarity	0.738	NPC477976
Intermediate Similarity	0.7358	NPC229893
Intermediate Similarity	0.7354	NPC64436
Intermediate Similarity	0.735	NPC213308
Intermediate Similarity	0.7349	NPC326363
Intermediate Similarity	0.7337	NPC473640
Intermediate Similarity	0.7336	NPC244536
Intermediate Similarity	0.7333	NPC312860
Intermediate Similarity	0.7327	NPC476098
Intermediate Similarity	0.7326	NPC273532
Intermediate Similarity	0.7321	NPC472285
Intermediate Similarity	0.732	NPC278434
Intermediate Similarity	0.7316	NPC55772
Intermediate Similarity	0.7313	NPC475506
Intermediate Similarity	0.7313	NPC471944
Intermediate Similarity	0.7313	NPC300183
Intermediate Similarity	0.7306	NPC28945
Intermediate Similarity	0.7306	NPC311282
Intermediate Similarity	0.7306	NPC184225
Intermediate Similarity	0.7304	NPC316403
Intermediate Similarity	0.7286	NPC262898
Intermediate Similarity	0.7281	NPC89987
Intermediate Similarity	0.7277	NPC476874
Intermediate Similarity	0.7277	NPC155143
Intermediate Similarity	0.7277	NPC469896
Intermediate Similarity	0.7273	NPC202812
Intermediate Similarity	0.7268	NPC478077
Intermediate Similarity	0.726	NPC229348
Intermediate Similarity	0.7258	NPC160105
Intermediate Similarity	0.7256	NPC186351
Intermediate Similarity	0.7248	NPC220852
Intermediate Similarity	0.724	NPC71037
Intermediate Similarity	0.7236	NPC179701
Intermediate Similarity	0.7231	NPC472323
Intermediate Similarity	0.7225	NPC213468
Intermediate Similarity	0.7215	NPC325976
Intermediate Similarity	0.7214	NPC100321
Intermediate Similarity	0.7214	NPC123395
Intermediate Similarity	0.7214	NPC103361
Intermediate Similarity	0.7202	NPC143533
Intermediate Similarity	0.7196	NPC314603
Intermediate Similarity	0.719	NPC177996
Intermediate Similarity	0.719	NPC147983
Intermediate Similarity	0.719	NPC36405
Intermediate Similarity	0.7188	NPC91179
Intermediate Similarity	0.7186	NPC20593
Intermediate Similarity	0.7183	NPC473317
Intermediate Similarity	0.7179	NPC315555
Intermediate Similarity	0.7166	NPC98187
Intermediate Similarity	0.7164	NPC67288
Intermediate Similarity	0.7164	NPC474916
Intermediate Similarity	0.7157	NPC143325
Intermediate Similarity	0.7151	NPC322488
Intermediate Similarity	0.715	NPC223791
Intermediate Similarity	0.715	NPC245916
Intermediate Similarity	0.715	NPC107077
Intermediate Similarity	0.7149	NPC285343
Intermediate Similarity	0.7143	NPC33949
Intermediate Similarity	0.7135	NPC131718
Intermediate Similarity	0.713	NPC214142
Intermediate Similarity	0.7129	NPC111732
Intermediate Similarity	0.7129	NPC160127
Intermediate Similarity	0.7129	NPC118940
Intermediate Similarity	0.7129	NPC50997
Intermediate Similarity	0.7126	NPC328029
Intermediate Similarity	0.7123	NPC477714
Intermediate Similarity	0.7114	NPC156704
Intermediate Similarity	0.7114	NPC141454
Intermediate Similarity	0.7112	NPC471178
Intermediate Similarity	0.7108	NPC476073
Intermediate Similarity	0.7107	NPC175474
Intermediate Similarity	0.7104	NPC263455
Intermediate Similarity	0.71	NPC135950
Intermediate Similarity	0.7098	NPC271792
Intermediate Similarity	0.7098	NPC15840
Intermediate Similarity	0.7097	NPC261251
Intermediate Similarity	0.7097	NPC124920
Intermediate Similarity	0.7097	NPC34580
Intermediate Similarity	0.7097	NPC118559
Intermediate Similarity	0.7097	NPC304307
Intermediate Similarity	0.7095	NPC167400
Intermediate Similarity	0.7094	NPC470497
Intermediate Similarity	0.7083	NPC125597
Intermediate Similarity	0.7079	NPC306376
Intermediate Similarity	0.7078	NPC474877
Intermediate Similarity	0.7078	NPC475969
Intermediate Similarity	0.7078	NPC475859
Intermediate Similarity	0.7077	NPC165495
Intermediate Similarity	0.7075	NPC477715
Intermediate Similarity	0.7074	NPC49954
Intermediate Similarity	0.7074	NPC474561
Intermediate Similarity	0.7071	NPC469489
Intermediate Similarity	0.707	NPC155444
Intermediate Similarity	0.7064	NPC191382
Intermediate Similarity	0.7064	NPC100547
Intermediate Similarity	0.7064	NPC56109
Intermediate Similarity	0.7059	NPC189116
Intermediate Similarity	0.7059	NPC306397
Intermediate Similarity	0.7056	NPC272174
Intermediate Similarity	0.7053	NPC270918
Intermediate Similarity	0.7053	NPC302647
Intermediate Similarity	0.7053	NPC88008
Intermediate Similarity	0.705	NPC45850
Intermediate Similarity	0.705	NPC81802
Intermediate Similarity	0.705	NPC247735
Intermediate Similarity	0.705	NPC472295
Intermediate Similarity	0.705	NPC472210
Intermediate Similarity	0.705	NPC269886
Intermediate Similarity	0.7048	NPC207020
Intermediate Similarity	0.7047	NPC164340
Intermediate Similarity	0.7045	NPC63031
Intermediate Similarity	0.7043	NPC314882
Intermediate Similarity	0.7042	NPC264285
Intermediate Similarity	0.7042	NPC473310
Intermediate Similarity	0.7039	NPC471323
Intermediate Similarity	0.7034	NPC315467
Intermediate Similarity	0.7032	NPC322135
Intermediate Similarity	0.7032	NPC223409
Intermediate Similarity	0.7032	NPC477175
Intermediate Similarity	0.7032	NPC470729
Intermediate Similarity	0.7032	NPC477176
Intermediate Similarity	0.7032	NPC470730
Intermediate Similarity	0.7032	NPC95240
Intermediate Similarity	0.7031	NPC476419
Intermediate Similarity	0.7024	NPC193761
Intermediate Similarity	0.7023	NPC474896
Intermediate Similarity	0.7022	NPC171393
Intermediate Similarity	0.7022	NPC295452
Intermediate Similarity	0.7021	NPC477975
Intermediate Similarity	0.702	NPC221873
Intermediate Similarity	0.7015	NPC19692
Intermediate Similarity	0.7015	NPC220151
Intermediate Similarity	0.7014	NPC317752
Intermediate Similarity	0.7014	NPC284888
Intermediate Similarity	0.7014	NPC63279
Intermediate Similarity	0.7005	NPC471177
Intermediate Similarity	0.7005	NPC59779
Intermediate Similarity	0.7005	NPC124542
Intermediate Similarity	0.7	NPC153400
Intermediate Similarity	0.7	NPC320968
Intermediate Similarity	0.7	NPC14288
Intermediate Similarity	0.7	NPC477177
Remote Similarity	0.6996	NPC478006
Remote Similarity	0.6995	NPC470499
Remote Similarity	0.6995	NPC102008

Drug Structure

NPD6665 OpenBabel08211710072D 44 46 0 0 1 0 0 0 0 0999 V2000 2.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9200 1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5891 2.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8763 0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2071 0.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2290 0.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5673 1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8544 0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4943 -0.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -0.1691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5162 -0.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 -0.2964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2946 1.0705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8470 -1.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 -0.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9855 2.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2364 2.6762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1634 -0.1770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8689 -1.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2727 0.8626 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 -1.2872 -1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1561 -2.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 -0.8316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 2.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 2.7647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 1.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 2.6456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9274 3.6272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2145 2.4683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1342 -2.6144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2216 -1.7827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 3.7157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 2.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 7 17 1 0 0 0 0 10 11 1 0 0 0 0 11 22 1 0 0 0 0 12 27 1 0 0 0 0 13 28 2 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 17 2 0 0 0 0 15 28 1 0 0 0 0 16 6 1 6 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 8 1 1 0 0 0 18 24 1 0 0 0 0 18 29 1 0 0 0 0 19 10 1 1 0 0 0 19 25 1 0 0 0 0 19 30 1 0 0 0 0 20 9 1 6 0 0 0 20 31 1 0 0 0 0 21 26 1 6 0 0 0 21 31 1 0 0 0 0 22 31 1 0 0 0 0 22 32 2 0 0 0 0 23 29 2 3 0 0 0 23 33 1 0 0 0 0 24 30 2 3 0 0 0 24 34 1 0 0 0 0 25 35 2 0 0 0 0 25 36 1 0 0 0 0 26 37 2 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 36 43 1 0 0 0 0 38 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013764
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	531.27
ALogP	-4.3137
MLogP	3
XLogP	-1.156
HDA	12
HBD	5
Rotatable Bonds	19
TPSA	199
RO5 Violation	2