NPASS drugs

Drug Information

Drug ID:	NPD8310
Drug Name:
Molecular Formula:	C42H36N10O10S
Canonical SMILES:	OC(=N)CC[C@H](N(C(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(=N)[nH]2)CCN=C(Nc1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O)S)C(=O)O
Standard InCHI:	InChI=1S/C42H36N10O10S/c43-33(55)12-11-30(38(58)59)52(37(57)20-1-3-21(4-2-20)46-18-23-19-47-35-34(48-23)36(56)51-40(44)50-35)14-13-45-41(63)49-22-5-8-27-26(15-22)39(60)62-42(27)28-9-6-24(53)16-31(28)61-32-17-25(54)7-10-29(32)42/h1-10,15-17,19,30,46,53-54H,11-14,18H2,(H2,43,55)(H,58,59)(H2,45,49,63)(H3,44,47,50,51,56)/t30-/m0/s1
Standard InCHIKey:	ZMTAPBHUSYTHBY-PMERELPUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8310

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	577
0.1-0.2	2766
0.2-0.3	9549
0.3-0.4	5029
0.4-0.5	10110
0.5-0.6	2251
0.6-0.7	595
0.7-0.8	13
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	0.7385	NPC478010
Intermediate Similarity	0.7385	NPC478009
Intermediate Similarity	0.7308	NPC177996
Intermediate Similarity	0.7308	NPC147983
Intermediate Similarity	0.7228	NPC315467
Intermediate Similarity	0.7197	NPC478012
Intermediate Similarity	0.7197	NPC478011
Intermediate Similarity	0.7172	NPC314176
Intermediate Similarity	0.7138	NPC478006
Intermediate Similarity	0.7095	NPC477633
Intermediate Similarity	0.7077	NPC129897
Intermediate Similarity	0.7057	NPC314882
Intermediate Similarity	0.7026	NPC9482
Remote Similarity	0.6996	NPC328924
Remote Similarity	0.6986	NPC67401
Remote Similarity	0.6976	NPC473639
Remote Similarity	0.6974	NPC323244
Remote Similarity	0.6958	NPC74619
Remote Similarity	0.6955	NPC314056
Remote Similarity	0.6947	NPC318068
Remote Similarity	0.6941	NPC116701
Remote Similarity	0.6929	NPC208522
Remote Similarity	0.6884	NPC478013
Remote Similarity	0.6875	NPC191489
Remote Similarity	0.6866	NPC183537
Remote Similarity	0.6862	NPC132385
Remote Similarity	0.6857	NPC171393
Remote Similarity	0.6857	NPC295452
Remote Similarity	0.685	NPC186351
Remote Similarity	0.6838	NPC88923
Remote Similarity	0.6838	NPC315634
Remote Similarity	0.6838	NPC100734
Remote Similarity	0.6835	NPC28945
Remote Similarity	0.6833	NPC15406
Remote Similarity	0.6807	NPC77878
Remote Similarity	0.68	NPC326363
Remote Similarity	0.6775	NPC201508
Remote Similarity	0.6774	NPC285343
Remote Similarity	0.6749	NPC78609
Remote Similarity	0.6748	NPC137353
Remote Similarity	0.6735	NPC215837
Remote Similarity	0.6727	NPC255800
Remote Similarity	0.6727	NPC96584
Remote Similarity	0.6725	NPC153400
Remote Similarity	0.6724	NPC284685
Remote Similarity	0.6715	NPC473449
Remote Similarity	0.6711	NPC477634
Remote Similarity	0.6703	NPC325976
Remote Similarity	0.6703	NPC90875
Remote Similarity	0.6702	NPC210296
Remote Similarity	0.6691	NPC469439
Remote Similarity	0.6691	NPC319232
Remote Similarity	0.6691	NPC24370
Remote Similarity	0.669	NPC124313
Remote Similarity	0.6678	NPC472435
Remote Similarity	0.6678	NPC84164
Remote Similarity	0.6678	NPC207283
Remote Similarity	0.6677	NPC179896
Remote Similarity	0.6667	NPC220852
Remote Similarity	0.6667	NPC172355
Remote Similarity	0.6667	NPC472436
Remote Similarity	0.6667	NPC107123
Remote Similarity	0.6655	NPC75179
Remote Similarity	0.6655	NPC316224
Remote Similarity	0.6655	NPC125597
Remote Similarity	0.6654	NPC313804
Remote Similarity	0.6654	NPC315804
Remote Similarity	0.6644	NPC227824
Remote Similarity	0.6643	NPC49672
Remote Similarity	0.6643	NPC471762
Remote Similarity	0.6632	NPC63109
Remote Similarity	0.6632	NPC258048
Remote Similarity	0.6631	NPC233334
Remote Similarity	0.6606	NPC473317
Remote Similarity	0.6599	NPC328928
Remote Similarity	0.6598	NPC53534
Remote Similarity	0.6586	NPC244543
Remote Similarity	0.6585	NPC99891
Remote Similarity	0.6585	NPC119134
Remote Similarity	0.6584	NPC208898
Remote Similarity	0.6583	NPC66777
Remote Similarity	0.658	NPC242923
Remote Similarity	0.6571	NPC49547
Remote Similarity	0.657	NPC470018
Remote Similarity	0.6569	NPC54066
Remote Similarity	0.6559	NPC24019
Remote Similarity	0.6553	NPC216369
Remote Similarity	0.6548	NPC323752
Remote Similarity	0.6547	NPC187145
Remote Similarity	0.6547	NPC157931
Remote Similarity	0.6545	NPC60621
Remote Similarity	0.6541	NPC472589
Remote Similarity	0.6541	NPC478083
Remote Similarity	0.6541	NPC13603
Remote Similarity	0.654	NPC477630
Remote Similarity	0.654	NPC477635
Remote Similarity	0.654	NPC26543
Remote Similarity	0.654	NPC315499
Remote Similarity	0.6538	NPC142385
Remote Similarity	0.6537	NPC476995
Remote Similarity	0.6537	NPC189903
Remote Similarity	0.6537	NPC182907
Remote Similarity	0.6536	NPC260434
Remote Similarity	0.6535	NPC472789
Remote Similarity	0.6529	NPC472588
Remote Similarity	0.6528	NPC161801
Remote Similarity	0.6525	NPC170751
Remote Similarity	0.6525	NPC182222
Remote Similarity	0.6523	NPC194740
Remote Similarity	0.6522	NPC220851
Remote Similarity	0.652	NPC152620
Remote Similarity	0.6517	NPC473800
Remote Similarity	0.6516	NPC472434
Remote Similarity	0.6514	NPC101350
Remote Similarity	0.6512	NPC89987
Remote Similarity	0.6507	NPC326930
Remote Similarity	0.6507	NPC85879
Remote Similarity	0.6507	NPC475301
Remote Similarity	0.6507	NPC53255
Remote Similarity	0.6505	NPC63971
Remote Similarity	0.6505	NPC91868
Remote Similarity	0.6503	NPC72905
Remote Similarity	0.6502	NPC108342
Remote Similarity	0.6493	NPC469734
Remote Similarity	0.6492	NPC196449
Remote Similarity	0.6492	NPC260909
Remote Similarity	0.6492	NPC314222
Remote Similarity	0.6487	NPC244536
Remote Similarity	0.6486	NPC471978
Remote Similarity	0.6483	NPC51854
Remote Similarity	0.6479	NPC235685
Remote Similarity	0.6477	NPC475303
Remote Similarity	0.6477	NPC476999
Remote Similarity	0.6477	NPC475596
Remote Similarity	0.6477	NPC471979
Remote Similarity	0.6477	NPC316841
Remote Similarity	0.6475	NPC473833
Remote Similarity	0.6473	NPC329982
Remote Similarity	0.6469	NPC148889
Remote Similarity	0.6466	NPC327769
Remote Similarity	0.6466	NPC475406
Remote Similarity	0.6465	NPC207620
Remote Similarity	0.6464	NPC237978
Remote Similarity	0.6462	NPC478008
Remote Similarity	0.6454	NPC30456
Remote Similarity	0.6451	NPC478045
Remote Similarity	0.6448	NPC270515
Remote Similarity	0.6448	NPC9729
Remote Similarity	0.6444	NPC169716
Remote Similarity	0.6444	NPC477549
Remote Similarity	0.6444	NPC38959
Remote Similarity	0.6444	NPC327904
Remote Similarity	0.6439	NPC322482
Remote Similarity	0.6439	NPC64216
Remote Similarity	0.6436	NPC178858
Remote Similarity	0.6434	NPC41501
Remote Similarity	0.6431	NPC22481
Remote Similarity	0.6429	NPC74575
Remote Similarity	0.6429	NPC476491
Remote Similarity	0.6429	NPC257851
Remote Similarity	0.6426	NPC280799
Remote Similarity	0.6426	NPC165964
Remote Similarity	0.6426	NPC45048
Remote Similarity	0.6424	NPC477796
Remote Similarity	0.6424	NPC477805
Remote Similarity	0.6424	NPC477795
Remote Similarity	0.6424	NPC475648
Remote Similarity	0.6424	NPC477806
Remote Similarity	0.6421	NPC15801
Remote Similarity	0.6421	NPC472061
Remote Similarity	0.6416	NPC21638
Remote Similarity	0.6414	NPC195788
Remote Similarity	0.6414	NPC218388
Remote Similarity	0.6414	NPC237901
Remote Similarity	0.6411	NPC475844
Remote Similarity	0.6406	NPC274640
Remote Similarity	0.6399	NPC166722
Remote Similarity	0.6395	NPC303374
Remote Similarity	0.6393	NPC473506
Remote Similarity	0.6393	NPC279589
Remote Similarity	0.639	NPC323969
Remote Similarity	0.639	NPC472099
Remote Similarity	0.639	NPC478007
Remote Similarity	0.6383	NPC476998
Remote Similarity	0.6383	NPC476996
Remote Similarity	0.6383	NPC116622
Remote Similarity	0.6383	NPC278525
Remote Similarity	0.6382	NPC189079
Remote Similarity	0.6381	NPC469440
Remote Similarity	0.638	NPC229893
Remote Similarity	0.6379	NPC117980
Remote Similarity	0.6377	NPC281049
Remote Similarity	0.6376	NPC477586
Remote Similarity	0.6376	NPC477590
Remote Similarity	0.6376	NPC477588
Remote Similarity	0.6376	NPC477585
Remote Similarity	0.637	NPC475600
Remote Similarity	0.637	NPC475631
Remote Similarity	0.637	NPC328186
Remote Similarity	0.637	NPC477787

Drug Structure

NPD8310 OpenBabel08211713012D 74 81 0 0 1 0 0 0 0 0999 V2000 -5.5326 1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3986 -0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3986 1.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2646 0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3556 -3.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 1.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 -2.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7669 0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 1.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 2.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 -0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 -3.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9967 1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7287 1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2646 1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8627 1.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 1.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 1.4173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6939 -2.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 -0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 3.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7287 3.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5947 2.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7287 4.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 -0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 1.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4608 4.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 4.4173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3268 4.9173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 -1.5827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1306 1.9173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5947 1.9173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8627 2.9173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 -3.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4608 3.4173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5947 4.9173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 0.4173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 -4.7178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 2.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3986 2.9173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8627 4.9173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 -1.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 1.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 2.9173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 0.6386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 -1.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 -3.0827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3986 4.9173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3268 5.9173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1306 2.9173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 -4.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3268 2.9173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 -5.4609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 3.0101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2646 3.4173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8627 5.9173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 3.4173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6665 -4.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 20 2 0 0 0 0 2 4 2 0 0 0 0 2 20 1 0 0 0 0 3 21 2 0 0 0 0 4 21 1 0 0 0 0 5 8 2 0 0 0 0 5 22 1 0 0 0 0 6 9 2 0 0 0 0 6 24 1 0 0 0 0 7 10 2 0 0 0 0 7 25 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 52 1 0 0 0 0 15 22 2 0 0 0 0 15 26 1 0 0 0 0 16 24 2 0 0 0 0 16 31 1 0 0 0 0 17 25 2 0 0 0 0 17 32 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 2 0 0 0 0 20 37 1 0 0 0 0 21 46 1 0 0 0 0 22 49 1 0 0 0 0 23 48 2 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 39 1 0 0 0 0 27 42 1 0 0 0 0 28 31 2 0 0 0 0 28 42 1 0 0 0 0 29 32 2 0 0 0 0 29 42 1 0 0 0 0 30 11 1 1 0 0 0 30 38 1 0 0 0 0 30 52 1 0 0 0 0 31 61 1 0 0 0 0 32 61 1 0 0 0 0 33 43 2 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 34 48 1 0 0 0 0 35 47 1 0 0 0 0 35 50 1 0 0 0 0 36 51 2 0 0 0 0 36 56 1 0 0 0 0 37 52 1 0 0 0 0 37 57 2 0 0 0 0 38 58 2 0 0 0 0 38 59 1 0 0 0 0 39 60 2 0 0 0 0 39 62 1 0 0 0 0 40 44 2 0 0 0 0 40 50 1 0 0 0 0 40 51 1 0 0 0 0 41 45 2 3 0 0 0 41 49 1 0 0 0 0 41 63 1 0 0 0 0 42 62 1 0 0 0 0 43 64 1 0 0 0 0 44 65 1 0 0 0 0 46 66 1 0 0 0 0 49 67 1 0 0 0 0 50 68 1 0 0 0 0 53 69 1 0 0 0 0 54 70 1 0 0 0 0 55 71 1 0 0 0 0 56 72 1 0 0 0 0 59 73 1 0 0 0 0 63 74 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007217
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71587764
ChEBI
CAS Number

Drug Properties

Molecular Weight	872.23
ALogP	-3.5602
MLogP	3.77
XLogP	3.831
HDA	17
HBD	10
Rotatable Bonds	21
TPSA	347.15
RO5 Violation	3