NPASS drugs

Drug Information

Drug ID:	NPD8063
Drug Name:	A-80987
Molecular Formula:	C37H43N5O6
Canonical SMILES:	OC(=N[C@H](C[C@@H]([C@@H](N=C([C@H](C(C)C)N=C(OCc1ccccn1)O)O)Cc1ccccc1)O)Cc1ccccc1)OCc1cccnc1
Standard InCHI:	InChI=1S/C37H43N5O6/c1-26(2)34(42-37(46)48-25-30-17-9-10-19-39-30)35(44)41-32(21-28-14-7-4-8-15-28)33(43)22-31(20-27-12-5-3-6-13-27)40-36(45)47-24-29-16-11-18-38-23-29/h3-19,23,26,31-34,43H,20-22,24-25H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)/t31-,32-,33-,34-/m0/s1
Standard InCHIKey:	SSIBMWPFXYSVEK-CUPIEXAXSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8063

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	223
0.1-0.2	1254
0.2-0.3	6768
0.3-0.4	11337
0.4-0.5	7408
0.5-0.6	2355
0.6-0.7	1336
0.7-0.8	206
0.8-0.85	3
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	0.8156	NPC203754
Intermediate Similarity	0.8156	NPC150048
Intermediate Similarity	0.8036	NPC471323
Intermediate Similarity	0.7892	NPC284559
Intermediate Similarity	0.7716	NPC274291
Intermediate Similarity	0.7716	NPC264166
Intermediate Similarity	0.7716	NPC329708
Intermediate Similarity	0.7716	NPC118832
Intermediate Similarity	0.7716	NPC47059
Intermediate Similarity	0.7716	NPC165349
Intermediate Similarity	0.7673	NPC317752
Intermediate Similarity	0.7663	NPC134586
Intermediate Similarity	0.7624	NPC318299
Intermediate Similarity	0.7622	NPC211997
Intermediate Similarity	0.7614	NPC193761
Intermediate Similarity	0.761	NPC314270
Intermediate Similarity	0.7606	NPC207851
Intermediate Similarity	0.7588	NPC317373
Intermediate Similarity	0.7569	NPC471178
Intermediate Similarity	0.7551	NPC123395
Intermediate Similarity	0.7538	NPC289086
Intermediate Similarity	0.7538	NPC327592
Intermediate Similarity	0.7514	NPC78375
Intermediate Similarity	0.7514	NPC476446
Intermediate Similarity	0.7514	NPC474217
Intermediate Similarity	0.7514	NPC469813
Intermediate Similarity	0.7513	NPC284678
Intermediate Similarity	0.7459	NPC471177
Intermediate Similarity	0.7459	NPC59779
Intermediate Similarity	0.7459	NPC124542
Intermediate Similarity	0.7459	NPC71079
Intermediate Similarity	0.7438	NPC290689
Intermediate Similarity	0.7437	NPC328318
Intermediate Similarity	0.7437	NPC328596
Intermediate Similarity	0.7433	NPC326575
Intermediate Similarity	0.7432	NPC98187
Intermediate Similarity	0.7418	NPC97367
Intermediate Similarity	0.7411	NPC239954
Intermediate Similarity	0.7409	NPC3715
Intermediate Similarity	0.7405	NPC158129
Intermediate Similarity	0.74	NPC475774
Intermediate Similarity	0.7385	NPC198673
Intermediate Similarity	0.7382	NPC62510
Intermediate Similarity	0.738	NPC24594
Intermediate Similarity	0.738	NPC472122
Intermediate Similarity	0.7368	NPC48938
Intermediate Similarity	0.7353	NPC5145
Intermediate Similarity	0.7337	NPC127730
Intermediate Similarity	0.7337	NPC278366
Intermediate Similarity	0.7333	NPC133140
Intermediate Similarity	0.7333	NPC195268
Intermediate Similarity	0.733	NPC320394
Intermediate Similarity	0.7323	NPC168911
Intermediate Similarity	0.732	NPC95783
Intermediate Similarity	0.7316	NPC470474
Intermediate Similarity	0.7316	NPC219963
Intermediate Similarity	0.7308	NPC477908
Intermediate Similarity	0.7308	NPC206343
Intermediate Similarity	0.7302	NPC133261
Intermediate Similarity	0.7291	NPC313189
Intermediate Similarity	0.7291	NPC475835
Intermediate Similarity	0.729	NPC33949
Intermediate Similarity	0.7286	NPC476578
Intermediate Similarity	0.7286	NPC4071
Intermediate Similarity	0.7286	NPC476582
Intermediate Similarity	0.7283	NPC477975
Intermediate Similarity	0.7283	NPC85918
Intermediate Similarity	0.7282	NPC53069
Intermediate Similarity	0.7282	NPC202605
Intermediate Similarity	0.7282	NPC202768
Intermediate Similarity	0.7282	NPC296482
Intermediate Similarity	0.7282	NPC112206
Intermediate Similarity	0.7281	NPC327769
Intermediate Similarity	0.7278	NPC256893
Intermediate Similarity	0.7277	NPC36229
Intermediate Similarity	0.7277	NPC16452
Intermediate Similarity	0.7277	NPC476581
Intermediate Similarity	0.7277	NPC470500
Intermediate Similarity	0.7273	NPC314603
Intermediate Similarity	0.7264	NPC476874
Intermediate Similarity	0.7263	NPC472105
Intermediate Similarity	0.7263	NPC187827
Intermediate Similarity	0.7253	NPC84508
Intermediate Similarity	0.7243	NPC160105
Intermediate Similarity	0.7241	NPC472111
Intermediate Similarity	0.7241	NPC309498
Intermediate Similarity	0.7238	NPC472555
Intermediate Similarity	0.7236	NPC212213
Intermediate Similarity	0.7236	NPC102008
Intermediate Similarity	0.7234	NPC469938
Intermediate Similarity	0.722	NPC469589
Intermediate Similarity	0.7206	NPC323927
Intermediate Similarity	0.7196	NPC473506
Intermediate Similarity	0.7194	NPC473763
Intermediate Similarity	0.7194	NPC117244
Intermediate Similarity	0.7192	NPC470505
Intermediate Similarity	0.7192	NPC285558
Intermediate Similarity	0.7189	NPC469554
Intermediate Similarity	0.7188	NPC472109
Intermediate Similarity	0.7188	NPC472110
Intermediate Similarity	0.7177	NPC477110
Intermediate Similarity	0.7171	NPC314957
Intermediate Similarity	0.7164	NPC477019
Intermediate Similarity	0.7163	NPC186351
Intermediate Similarity	0.7158	NPC59269
Intermediate Similarity	0.7156	NPC96584
Intermediate Similarity	0.7156	NPC313804
Intermediate Similarity	0.7156	NPC315804
Intermediate Similarity	0.7156	NPC255800
Intermediate Similarity	0.7156	NPC213530
Intermediate Similarity	0.7156	NPC193267
Intermediate Similarity	0.7143	NPC162812
Intermediate Similarity	0.7143	NPC201508
Intermediate Similarity	0.7136	NPC473053
Intermediate Similarity	0.7136	NPC477911
Intermediate Similarity	0.7136	NPC472752
Intermediate Similarity	0.7135	NPC266551
Intermediate Similarity	0.7135	NPC161887
Intermediate Similarity	0.7135	NPC311276
Intermediate Similarity	0.7135	NPC263439
Intermediate Similarity	0.713	NPC475644
Intermediate Similarity	0.713	NPC471977
Intermediate Similarity	0.713	NPC314954
Intermediate Similarity	0.713	NPC471190
Intermediate Similarity	0.713	NPC470486
Intermediate Similarity	0.7129	NPC478157
Intermediate Similarity	0.7129	NPC31930
Intermediate Similarity	0.7122	NPC135549
Intermediate Similarity	0.7121	NPC103230
Intermediate Similarity	0.7121	NPC289786
Intermediate Similarity	0.7115	NPC96405
Intermediate Similarity	0.7115	NPC292517
Intermediate Similarity	0.7115	NPC171409
Intermediate Similarity	0.7114	NPC287437
Intermediate Similarity	0.7114	NPC313421
Intermediate Similarity	0.7112	NPC63751
Intermediate Similarity	0.711	NPC30456
Intermediate Similarity	0.7109	NPC144779
Intermediate Similarity	0.7109	NPC281049
Intermediate Similarity	0.7109	NPC294579
Intermediate Similarity	0.7101	NPC167860
Intermediate Similarity	0.7101	NPC123976
Intermediate Similarity	0.71	NPC267928
Intermediate Similarity	0.7098	NPC139291
Intermediate Similarity	0.7098	NPC472108
Intermediate Similarity	0.7095	NPC42678
Intermediate Similarity	0.7095	NPC477907
Intermediate Similarity	0.7095	NPC477909
Intermediate Similarity	0.7095	NPC251936
Intermediate Similarity	0.7087	NPC477111
Intermediate Similarity	0.7085	NPC135950
Intermediate Similarity	0.7083	NPC475631
Intermediate Similarity	0.7083	NPC328186
Intermediate Similarity	0.7083	NPC228377
Intermediate Similarity	0.7083	NPC475600
Intermediate Similarity	0.7083	NPC87152
Intermediate Similarity	0.7083	NPC122968
Intermediate Similarity	0.7083	NPC476110
Intermediate Similarity	0.7083	NPC477787
Intermediate Similarity	0.7081	NPC177404
Intermediate Similarity	0.7072	NPC153769
Intermediate Similarity	0.707	NPC475137
Intermediate Similarity	0.707	NPC473850
Intermediate Similarity	0.707	NPC475498
Intermediate Similarity	0.7065	NPC265576
Intermediate Similarity	0.7064	NPC316841
Intermediate Similarity	0.7064	NPC475303
Intermediate Similarity	0.7064	NPC475596
Intermediate Similarity	0.7062	NPC6981
Intermediate Similarity	0.7059	NPC41717
Intermediate Similarity	0.7059	NPC474561
Intermediate Similarity	0.7059	NPC49954
Intermediate Similarity	0.7054	NPC75179
Intermediate Similarity	0.7043	NPC473057
Intermediate Similarity	0.7041	NPC165370
Intermediate Similarity	0.7041	NPC212125
Intermediate Similarity	0.7041	NPC471313
Intermediate Similarity	0.7041	NPC471311
Intermediate Similarity	0.7037	NPC214980
Intermediate Similarity	0.7037	NPC319232
Intermediate Similarity	0.7037	NPC24370
Intermediate Similarity	0.7035	NPC226202
Intermediate Similarity	0.7035	NPC473178
Intermediate Similarity	0.7035	NPC329541
Intermediate Similarity	0.7033	NPC476467
Intermediate Similarity	0.7032	NPC101543
Intermediate Similarity	0.703	NPC103361
Intermediate Similarity	0.703	NPC160127
Intermediate Similarity	0.703	NPC50997
Intermediate Similarity	0.7028	NPC62367
Intermediate Similarity	0.7026	NPC15102
Intermediate Similarity	0.7023	NPC76565
Intermediate Similarity	0.7023	NPC57797
Intermediate Similarity	0.7023	NPC471980
Intermediate Similarity	0.7023	NPC250807
Intermediate Similarity	0.7022	NPC476090
Intermediate Similarity	0.7016	NPC56618
Intermediate Similarity	0.7014	NPC30570
Intermediate Similarity	0.7011	NPC138018
Intermediate Similarity	0.7011	NPC328029

Drug Structure

NPD8063 OpenBabel08211712032D 52 55 0 0 1 0 0 0 0 0999 V2000 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 6.5000 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 10.3923 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 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 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 27 2 0 0 0 0 13 27 1 0 0 0 0 14 28 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 2 0 0 0 0 18 38 2 0 0 0 0 19 39 2 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 31 1 0 0 0 0 23 29 2 0 0 0 0 23 38 1 0 0 0 0 24 29 1 0 0 0 0 24 47 1 0 0 0 0 25 30 1 0 0 0 0 25 48 1 0 0 0 0 30 39 1 0 0 0 0 31 20 1 1 0 0 0 31 40 1 0 0 0 0 32 21 1 1 0 0 0 32 33 1 0 0 0 0 32 41 1 0 0 0 0 33 22 1 6 0 0 0 33 43 1 0 0 0 0 34 26 1 6 0 0 0 34 35 1 0 0 0 0 34 42 1 0 0 0 0 35 41 2 3 0 0 0 35 44 1 0 0 0 0 36 40 2 3 0 0 0 36 45 1 0 0 0 0 36 47 1 0 0 0 0 37 42 2 3 0 0 0 37 46 1 0 0 0 0 37 48 1 0 0 0 0 43 49 1 0 0 0 0 44 50 1 0 0 0 0 45 51 1 0 0 0 0 46 52 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005148
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	653.32
ALogP	0.2969
MLogP	4.32
XLogP	10.332
HDA	11
HBD	4
Rotatable Bonds	24
TPSA	162.24
RO5 Violation	3