NPASS drugs

Drug Information

Drug ID:	NPD8098
Drug Name:
Molecular Formula:	C38H41N5O9
Canonical SMILES:	CCc1c2C=C3N=C(C(=C3C)C(=O)O)C(=C3N=C(C=c4[nH]c(=Cc(c1C)[nH]2)c(C=C)c4C)[C@H]([C@@H]3CCC(=O)O)C)CC(=N[C@H](C(=O)O)CC(=O)O)O
Standard InCHI:	InChI=1S/C38H41N5O9/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24/h7,12-14,18,22,30,39-40H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/b24-12?,25-13-,26-12-,27-14?,28-13?,29-14-,35-23?,36-23-/t18-,22-,30-/m0/s1
Standard InCHIKey:	SIEXFRDYNDREBM-BNLYGBTGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8098

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	269
0.1-0.2	1628
0.2-0.3	8203
0.3-0.4	14788
0.4-0.5	2994
0.5-0.6	1830
0.6-0.7	1055
0.7-0.8	114
0.8-0.85	7
0.85-0.9	2
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
High Similarity	0.8542	NPC195457
High Similarity	0.8507	NPC85702
Intermediate Similarity	0.8442	NPC187255
Intermediate Similarity	0.8358	NPC473493
Intermediate Similarity	0.8306	NPC287795
Intermediate Similarity	0.8291	NPC257175
Intermediate Similarity	0.8113	NPC27324
Intermediate Similarity	0.8113	NPC268676
Intermediate Similarity	0.8	NPC46359
Intermediate Similarity	0.7963	NPC475619
Intermediate Similarity	0.7946	NPC326479
Intermediate Similarity	0.7784	NPC26491
Intermediate Similarity	0.7778	NPC82370
Intermediate Similarity	0.7767	NPC469743
Intermediate Similarity	0.7624	NPC131887
Intermediate Similarity	0.7487	NPC321708
Intermediate Similarity	0.7465	NPC36405
Intermediate Similarity	0.7451	NPC67288
Intermediate Similarity	0.7415	NPC293917
Intermediate Similarity	0.7402	NPC141454
Intermediate Similarity	0.7347	NPC219336
Intermediate Similarity	0.733	NPC33949
Intermediate Similarity	0.7308	NPC476073
Intermediate Similarity	0.7296	NPC15573
Intermediate Similarity	0.7296	NPC183662
Intermediate Similarity	0.7296	NPC217372
Intermediate Similarity	0.7295	NPC214428
Intermediate Similarity	0.729	NPC229348
Intermediate Similarity	0.7282	NPC171317
Intermediate Similarity	0.7282	NPC306376
Intermediate Similarity	0.7277	NPC70155
Intermediate Similarity	0.7273	NPC165599
Intermediate Similarity	0.7257	NPC15801
Intermediate Similarity	0.7251	NPC54420
Intermediate Similarity	0.7251	NPC244741
Intermediate Similarity	0.7245	NPC267885
Intermediate Similarity	0.7225	NPC193761
Intermediate Similarity	0.7225	NPC476874
Intermediate Similarity	0.7222	NPC74969
Intermediate Similarity	0.7215	NPC474896
Intermediate Similarity	0.7214	NPC235684
Intermediate Similarity	0.7208	NPC111275
Intermediate Similarity	0.7204	NPC277350
Intermediate Similarity	0.7194	NPC110500
Intermediate Similarity	0.7194	NPC149155
Intermediate Similarity	0.7194	NPC203468
Intermediate Similarity	0.7192	NPC329858
Intermediate Similarity	0.7192	NPC314333
Intermediate Similarity	0.7189	NPC312645
Intermediate Similarity	0.7189	NPC472285
Intermediate Similarity	0.7183	NPC162860
Intermediate Similarity	0.7182	NPC31097
Intermediate Similarity	0.7176	NPC474412
Intermediate Similarity	0.7172	NPC126709
Intermediate Similarity	0.7172	NPC248041
Intermediate Similarity	0.7172	NPC283219
Intermediate Similarity	0.7171	NPC81802
Intermediate Similarity	0.7171	NPC269886
Intermediate Similarity	0.7171	NPC472295
Intermediate Similarity	0.7171	NPC247735
Intermediate Similarity	0.7171	NPC472210
Intermediate Similarity	0.7168	NPC325976
Intermediate Similarity	0.7163	NPC241024
Intermediate Similarity	0.7163	NPC75634
Intermediate Similarity	0.7156	NPC473376
Intermediate Similarity	0.7156	NPC264285
Intermediate Similarity	0.715	NPC234999
Intermediate Similarity	0.715	NPC227582
Intermediate Similarity	0.7149	NPC229893
Intermediate Similarity	0.7143	NPC137589
Intermediate Similarity	0.7136	NPC276517
Intermediate Similarity	0.7136	NPC469896
Intermediate Similarity	0.7136	NPC91179
Intermediate Similarity	0.713	NPC267965
Intermediate Similarity	0.713	NPC31700
Intermediate Similarity	0.713	NPC89508
Intermediate Similarity	0.7129	NPC252338
Intermediate Similarity	0.7122	NPC55493
Intermediate Similarity	0.7117	NPC476818
Intermediate Similarity	0.7109	NPC476098
Intermediate Similarity	0.7104	NPC16352
Intermediate Similarity	0.7103	NPC478158
Intermediate Similarity	0.7103	NPC107077
Intermediate Similarity	0.7103	NPC271862
Intermediate Similarity	0.7103	NPC223791
Intermediate Similarity	0.7097	NPC478157
Intermediate Similarity	0.7095	NPC471944
Intermediate Similarity	0.7091	NPC272174
Intermediate Similarity	0.7089	NPC477065
Intermediate Similarity	0.7083	NPC151976
Intermediate Similarity	0.7083	NPC87856
Intermediate Similarity	0.7083	NPC475778
Intermediate Similarity	0.7078	NPC477714
Intermediate Similarity	0.7064	NPC469928
Intermediate Similarity	0.7064	NPC204491
Intermediate Similarity	0.7064	NPC132211
Intermediate Similarity	0.7064	NPC203614
Intermediate Similarity	0.7062	NPC162730
Intermediate Similarity	0.7062	NPC474116
Intermediate Similarity	0.7059	NPC221873
Intermediate Similarity	0.7059	NPC213629
Intermediate Similarity	0.7059	NPC175474
Intermediate Similarity	0.7059	NPC2395
Intermediate Similarity	0.7056	NPC314603
Intermediate Similarity	0.7051	NPC472291
Intermediate Similarity	0.7044	NPC160381
Intermediate Similarity	0.704	NPC235885
Intermediate Similarity	0.7039	NPC472292
Intermediate Similarity	0.7035	NPC84827
Intermediate Similarity	0.7035	NPC267853
Intermediate Similarity	0.7035	NPC14113
Intermediate Similarity	0.7035	NPC145885
Intermediate Similarity	0.7033	NPC52557
Intermediate Similarity	0.703	NPC472294
Intermediate Similarity	0.7024	NPC83111
Intermediate Similarity	0.7019	NPC472293
Intermediate Similarity	0.701	NPC476118
Intermediate Similarity	0.701	NPC278434
Intermediate Similarity	0.7009	NPC24370
Intermediate Similarity	0.7009	NPC319232
Intermediate Similarity	0.7009	NPC214142
Intermediate Similarity	0.7005	NPC192306
Intermediate Similarity	0.7004	NPC244897
Remote Similarity	0.6992	NPC14812
Remote Similarity	0.6991	NPC326363
Remote Similarity	0.6991	NPC69843
Remote Similarity	0.6991	NPC95240
Remote Similarity	0.699	NPC78020
Remote Similarity	0.6986	NPC330009
Remote Similarity	0.6981	NPC155143
Remote Similarity	0.6978	NPC118559
Remote Similarity	0.6978	NPC261251
Remote Similarity	0.6978	NPC34580
Remote Similarity	0.6978	NPC124920
Remote Similarity	0.6978	NPC476491
Remote Similarity	0.6978	NPC304307
Remote Similarity	0.6977	NPC258062
Remote Similarity	0.6977	NPC127677
Remote Similarity	0.6976	NPC63199
Remote Similarity	0.6976	NPC102338
Remote Similarity	0.6976	NPC196251
Remote Similarity	0.6976	NPC111602
Remote Similarity	0.6974	NPC284888
Remote Similarity	0.6967	NPC315491
Remote Similarity	0.6967	NPC45459
Remote Similarity	0.6962	NPC153400
Remote Similarity	0.6961	NPC62749
Remote Similarity	0.6955	NPC477715
Remote Similarity	0.6952	NPC473640
Remote Similarity	0.6948	NPC98715
Remote Similarity	0.6947	NPC100547
Remote Similarity	0.6943	NPC316411
Remote Similarity	0.6939	NPC160105
Remote Similarity	0.6938	NPC11445
Remote Similarity	0.6934	NPC475506
Remote Similarity	0.693	NPC54803
Remote Similarity	0.693	NPC321592
Remote Similarity	0.693	NPC225821
Remote Similarity	0.693	NPC46225
Remote Similarity	0.6927	NPC285469
Remote Similarity	0.6927	NPC472323
Remote Similarity	0.692	NPC147446
Remote Similarity	0.6919	NPC472297
Remote Similarity	0.6919	NPC100321
Remote Similarity	0.6919	NPC6982
Remote Similarity	0.6919	NPC472296
Remote Similarity	0.6919	NPC74413
Remote Similarity	0.6916	NPC132539
Remote Similarity	0.6916	NPC322135
Remote Similarity	0.6916	NPC223409
Remote Similarity	0.6915	NPC55772
Remote Similarity	0.6913	NPC478028
Remote Similarity	0.6906	NPC473317
Remote Similarity	0.6901	NPC260900
Remote Similarity	0.6895	NPC282247
Remote Similarity	0.6895	NPC54744
Remote Similarity	0.6894	NPC178858
Remote Similarity	0.689	NPC474121
Remote Similarity	0.689	NPC157828
Remote Similarity	0.689	NPC19692
Remote Similarity	0.689	NPC195239
Remote Similarity	0.689	NPC220151
Remote Similarity	0.6887	NPC213308
Remote Similarity	0.6886	NPC14288
Remote Similarity	0.6878	NPC315555
Remote Similarity	0.6872	NPC102008
Remote Similarity	0.6863	NPC472119
Remote Similarity	0.6862	NPC329982
Remote Similarity	0.6861	NPC276657
Remote Similarity	0.6857	NPC245916
Remote Similarity	0.6856	NPC63031
Remote Similarity	0.6854	NPC300183
Remote Similarity	0.6853	NPC478029
Remote Similarity	0.6847	NPC281049
Remote Similarity	0.6847	NPC473310
Remote Similarity	0.6844	NPC475271
Remote Similarity	0.6837	NPC475847
Remote Similarity	0.6837	NPC185742
Remote Similarity	0.6833	NPC476114
Remote Similarity	0.6832	NPC213468

Drug Structure

NPD8098 OpenBabel08211713002D 59 63 0 0 1 0 0 0 0 0999 V2000 -0.7231 -4.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 -1.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9764 -3.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 -2.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5916 -1.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 -4.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0748 0.6151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 1.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 -2.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 -2.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 3.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 -3.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 -2.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -0.7523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7501 1.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 -3.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 -1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 -0.0014 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3009 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 -2.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 -2.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 -1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 0.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 -2.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 3.7945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4622 2.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2346 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 4.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 -0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 4.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 2.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 -2.0523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7518 -1.3007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 2.9715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 -0.7516 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 -0.6131 2.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0064 1.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 2.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 4.9685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 5.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1916 4.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 5.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 2.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 2.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 -1.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 -1.0838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 3.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 3.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 6.2637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6464 5.9128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 2.6022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 32 1 0 0 0 0 11 23 1 0 0 0 0 11 31 1 0 0 0 0 12 24 2 3 0 0 0 12 26 1 0 0 0 0 13 25 1 0 0 0 0 13 28 2 3 0 0 0 14 27 2 3 0 0 0 14 29 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 21 1 0 0 0 0 17 25 2 0 0 0 0 18 5 1 1 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 34 2 0 0 0 0 20 28 1 0 0 0 0 21 29 2 0 0 0 0 22 9 1 6 0 0 0 22 35 1 0 0 0 0 23 35 2 3 0 0 0 23 36 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 42 2 0 0 0 0 27 43 1 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 30 15 1 6 0 0 0 30 37 1 0 0 0 0 30 41 1 0 0 0 0 31 41 2 3 0 0 0 31 44 1 0 0 0 0 32 45 2 0 0 0 0 32 46 1 0 0 0 0 33 47 2 0 0 0 0 33 48 1 0 0 0 0 34 36 1 0 0 0 0 34 38 1 0 0 0 0 35 42 1 0 0 0 0 36 43 2 0 0 0 0 37 49 2 0 0 0 0 37 50 1 0 0 0 0 38 51 2 0 0 0 0 38 52 1 0 0 0 0 39 53 1 0 0 0 0 40 54 1 0 0 0 0 44 55 1 0 0 0 0 46 56 1 0 0 0 0 48 57 1 0 0 0 0 50 58 1 0 0 0 0 52 59 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002764
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5486799
ChEBI
CAS Number

Drug Properties

Molecular Weight	711.29
ALogP	1.1656
MLogP	4.1
XLogP	3.888
HDA	14
HBD	7
Rotatable Bonds	22
TPSA	239.15
RO5 Violation	3