NPASS drugs

Drug Information

Drug ID:	NPD8290
Drug Name:
Molecular Formula:	C41H54N10O6
Canonical SMILES:	CCCC(=N[C@H](C(=NC(C(=N[C@H](C(=NC(C(=O)N(CC(=N)O)C)CC1=c2ccccc2=NC1)O)CCCNC(=N)N)O)Cc1ccccc1)O)CC1=CC=CC1)O
Standard InCHI:	InChI=1S/C41H54N10O6/c1-3-12-36(53)47-32(21-27-15-7-8-16-27)38(55)49-33(22-26-13-5-4-6-14-26)39(56)48-31(19-11-20-45-41(43)44)37(54)50-34(40(57)51(2)25-35(42)52)23-28-24-46-30-18-10-9-17-29(28)30/h4-10,13-15,17-18,31-34H,3,11-12,16,19-25H2,1-2H3,(H2,42,52)(H,47,53)(H,48,56)(H,49,55)(H,50,54)(H4,43,44,45)/t31-,32-,33?,34?/m0/s1
Standard InCHIKey:	IRCWGIYPMAYZQR-URRMOVRVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8290

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	140
0.1-0.2	876
0.2-0.3	7511
0.3-0.4	14853
0.4-0.5	5551
0.5-0.6	1489
0.6-0.7	369
0.7-0.8	97
0.8-0.85	4
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	0.8182	NPC324850
Intermediate Similarity	0.8082	NPC132636
Intermediate Similarity	0.8067	NPC311658
Intermediate Similarity	0.8043	NPC71684
Intermediate Similarity	0.7956	NPC470546
Intermediate Similarity	0.7914	NPC165285
Intermediate Similarity	0.7902	NPC111428
Intermediate Similarity	0.7883	NPC470545
Intermediate Similarity	0.7853	NPC475532
Intermediate Similarity	0.781	NPC470544
Intermediate Similarity	0.7793	NPC255447
Intermediate Similarity	0.7785	NPC62104
Intermediate Similarity	0.7785	NPC1390
Intermediate Similarity	0.7697	NPC17698
Intermediate Similarity	0.7669	NPC129486
Intermediate Similarity	0.7655	NPC473322
Intermediate Similarity	0.7622	NPC274198
Intermediate Similarity	0.7622	NPC198254
Intermediate Similarity	0.7603	NPC200589
Intermediate Similarity	0.7595	NPC469903
Intermediate Similarity	0.7593	NPC22883
Intermediate Similarity	0.7593	NPC217804
Intermediate Similarity	0.7593	NPC5719
Intermediate Similarity	0.7593	NPC210377
Intermediate Similarity	0.7589	NPC200964
Intermediate Similarity	0.7584	NPC314835
Intermediate Similarity	0.7562	NPC24617
Intermediate Similarity	0.7552	NPC6975
Intermediate Similarity	0.7551	NPC130309
Intermediate Similarity	0.7546	NPC15068
Intermediate Similarity	0.7532	NPC314114
Intermediate Similarity	0.7532	NPC473002
Intermediate Similarity	0.7517	NPC477937
Intermediate Similarity	0.7517	NPC141050
Intermediate Similarity	0.7516	NPC114806
Intermediate Similarity	0.7516	NPC469902
Intermediate Similarity	0.7516	NPC300443
Intermediate Similarity	0.7516	NPC473003
Intermediate Similarity	0.7515	NPC276506
Intermediate Similarity	0.75	NPC63040
Intermediate Similarity	0.7448	NPC101719
Intermediate Similarity	0.744	NPC196243
Intermediate Similarity	0.7413	NPC202521
Intermediate Similarity	0.7379	NPC22746
Intermediate Similarity	0.7379	NPC222466
Intermediate Similarity	0.7365	NPC300315
Intermediate Similarity	0.7355	NPC315266
Intermediate Similarity	0.7349	NPC280022
Intermediate Similarity	0.7343	NPC476990
Intermediate Similarity	0.7333	NPC287401
Intermediate Similarity	0.731	NPC46427
Intermediate Similarity	0.731	NPC153554
Intermediate Similarity	0.7305	NPC239357
Intermediate Similarity	0.7286	NPC33742
Intermediate Similarity	0.7255	NPC89489
Intermediate Similarity	0.725	NPC122590
Intermediate Similarity	0.7246	NPC469904
Intermediate Similarity	0.7241	NPC252878
Intermediate Similarity	0.7239	NPC469898
Intermediate Similarity	0.7226	NPC77905
Intermediate Similarity	0.7209	NPC472999
Intermediate Similarity	0.7195	NPC469243
Intermediate Similarity	0.7183	NPC315276
Intermediate Similarity	0.7183	NPC14672
Intermediate Similarity	0.7183	NPC285926
Intermediate Similarity	0.7179	NPC315283
Intermediate Similarity	0.7179	NPC314388
Intermediate Similarity	0.717	NPC254798
Intermediate Similarity	0.7151	NPC97526
Intermediate Similarity	0.7151	NPC119652
Intermediate Similarity	0.7134	NPC316008
Intermediate Similarity	0.7134	NPC313867
Intermediate Similarity	0.7134	NPC209509
Intermediate Similarity	0.7125	NPC475168
Intermediate Similarity	0.7125	NPC7817
Intermediate Similarity	0.7115	NPC161069
Intermediate Similarity	0.7114	NPC319766
Intermediate Similarity	0.7097	NPC239762
Intermediate Similarity	0.7097	NPC163392
Intermediate Similarity	0.7092	NPC276949
Intermediate Similarity	0.7092	NPC35850
Intermediate Similarity	0.7091	NPC471527
Intermediate Similarity	0.7091	NPC475544
Intermediate Similarity	0.7089	NPC314358
Intermediate Similarity	0.7089	NPC262077
Intermediate Similarity	0.7078	NPC471265
Intermediate Similarity	0.7078	NPC471264
Intermediate Similarity	0.707	NPC476978
Intermediate Similarity	0.7069	NPC473404
Intermediate Similarity	0.7066	NPC223207
Intermediate Similarity	0.7063	NPC2501
Intermediate Similarity	0.7059	NPC248283
Intermediate Similarity	0.7048	NPC73655
Intermediate Similarity	0.7048	NPC68650
Intermediate Similarity	0.7045	NPC307396
Intermediate Similarity	0.7044	NPC16188
Intermediate Similarity	0.7037	NPC473341
Intermediate Similarity	0.7037	NPC202198
Intermediate Similarity	0.7024	NPC290755
Intermediate Similarity	0.7024	NPC471771
Intermediate Similarity	0.7024	NPC304074
Remote Similarity	0.6994	NPC470902
Remote Similarity	0.6994	NPC473001
Remote Similarity	0.6988	NPC469901
Remote Similarity	0.6983	NPC61332
Remote Similarity	0.6983	NPC240130
Remote Similarity	0.6968	NPC127741
Remote Similarity	0.6966	NPC94862
Remote Similarity	0.6962	NPC52748
Remote Similarity	0.6951	NPC473580
Remote Similarity	0.6948	NPC267237
Remote Similarity	0.6946	NPC241794
Remote Similarity	0.6943	NPC476989
Remote Similarity	0.6941	NPC473000
Remote Similarity	0.6937	NPC138775
Remote Similarity	0.6933	NPC56685
Remote Similarity	0.6923	NPC477632
Remote Similarity	0.6923	NPC477638
Remote Similarity	0.6914	NPC475409
Remote Similarity	0.6914	NPC475564
Remote Similarity	0.6914	NPC170302
Remote Similarity	0.6901	NPC474584
Remote Similarity	0.6882	NPC328649
Remote Similarity	0.6879	NPC48202
Remote Similarity	0.6879	NPC319579
Remote Similarity	0.6868	NPC302715
Remote Similarity	0.6862	NPC473376
Remote Similarity	0.6846	NPC175726
Remote Similarity	0.6846	NPC474082
Remote Similarity	0.6835	NPC269398
Remote Similarity	0.6835	NPC263493
Remote Similarity	0.6833	NPC102959
Remote Similarity	0.6829	NPC5194
Remote Similarity	0.6829	NPC261934
Remote Similarity	0.6824	NPC61004
Remote Similarity	0.6818	NPC325479
Remote Similarity	0.6815	NPC470884
Remote Similarity	0.6815	NPC98424
Remote Similarity	0.6815	NPC178662
Remote Similarity	0.6815	NPC92784
Remote Similarity	0.6815	NPC476133
Remote Similarity	0.6813	NPC5620
Remote Similarity	0.6813	NPC322878
Remote Similarity	0.68	NPC473546
Remote Similarity	0.6796	NPC60516
Remote Similarity	0.6793	NPC329295
Remote Similarity	0.679	NPC471821
Remote Similarity	0.679	NPC471820
Remote Similarity	0.6772	NPC476259
Remote Similarity	0.6772	NPC214988
Remote Similarity	0.6768	NPC233702
Remote Similarity	0.6766	NPC197743
Remote Similarity	0.6766	NPC297145
Remote Similarity	0.6765	NPC189116
Remote Similarity	0.6758	NPC276430
Remote Similarity	0.6748	NPC283783
Remote Similarity	0.6744	NPC66490
Remote Similarity	0.6743	NPC469900
Remote Similarity	0.6736	NPC320968
Remote Similarity	0.6735	NPC220698
Remote Similarity	0.6732	NPC469666
Remote Similarity	0.6732	NPC311753
Remote Similarity	0.673	NPC168113
Remote Similarity	0.6727	NPC262166
Remote Similarity	0.6726	NPC244336
Remote Similarity	0.6714	NPC327481
Remote Similarity	0.6707	NPC473491
Remote Similarity	0.6706	NPC289776
Remote Similarity	0.6706	NPC133470
Remote Similarity	0.6706	NPC191863
Remote Similarity	0.6703	NPC477636
Remote Similarity	0.6687	NPC176226
Remote Similarity	0.6687	NPC105717
Remote Similarity	0.6687	NPC468984
Remote Similarity	0.6687	NPC197682
Remote Similarity	0.6686	NPC477462
Remote Similarity	0.6686	NPC141957
Remote Similarity	0.6686	NPC302597
Remote Similarity	0.6685	NPC96275
Remote Similarity	0.6667	NPC63931
Remote Similarity	0.6667	NPC323336
Remote Similarity	0.6667	NPC326349
Remote Similarity	0.6646	NPC68865
Remote Similarity	0.6646	NPC129666
Remote Similarity	0.6631	NPC171317
Remote Similarity	0.663	NPC477631
Remote Similarity	0.6612	NPC51047
Remote Similarity	0.6609	NPC46009
Remote Similarity	0.6608	NPC471053
Remote Similarity	0.6608	NPC471052
Remote Similarity	0.6608	NPC471051
Remote Similarity	0.6603	NPC194857
Remote Similarity	0.6603	NPC32858
Remote Similarity	0.6585	NPC240848
Remote Similarity	0.6584	NPC139326
Remote Similarity	0.6582	NPC54744
Remote Similarity	0.6557	NPC246591
Remote Similarity	0.6557	NPC213629
Remote Similarity	0.6548	NPC244509
Remote Similarity	0.6548	NPC476268

Drug Structure

NPD8290 OpenBabel08211713002D 67 70 0 0 1 0 0 0 0 0999 V2000 -10.5388 -7.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0388 -6.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0777 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0777 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 -2.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -2.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5388 -5.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1266 -1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1266 -3.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -2.2872 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 -6.0388 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0388 2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5388 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0388 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 2.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0388 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5388 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0388 -3.0981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5388 -2.2321 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0388 0.3660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0388 3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0388 -4.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0388 -3.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0388 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0388 3.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 3.8301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 4.6962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0388 3.8301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 2.9641 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 -10.5388 -3.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0388 -1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5388 -2.2321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 0.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 2.0981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 4.6962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0388 -4.8301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5388 -3.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5388 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 4.6962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0388 5.5622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5388 4.6962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5388 2.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 2.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 5.5622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5388 -5.6962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 -1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5388 -3.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0388 0.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 51 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 36 1 0 0 0 0 13 26 2 0 0 0 0 14 26 1 0 0 0 0 15 27 2 0 0 0 0 16 27 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 20 45 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 22 33 1 0 0 0 0 23 28 1 0 0 0 0 23 34 1 0 0 0 0 24 28 1 0 0 0 0 24 46 1 0 0 0 0 25 35 1 0 0 0 0 25 51 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 46 2 0 0 0 0 31 19 1 1 0 0 0 31 37 1 0 0 0 0 31 48 1 0 0 0 0 32 21 1 1 0 0 0 32 38 1 0 0 0 0 32 47 1 0 0 0 0 33 39 1 0 0 0 0 33 49 1 0 0 0 0 34 40 1 0 0 0 0 34 50 1 0 0 0 0 35 42 2 0 0 0 0 35 52 1 0 0 0 0 36 47 2 3 0 0 0 36 53 1 0 0 0 0 37 50 2 3 0 0 0 37 54 1 0 0 0 0 38 49 2 3 0 0 0 38 55 1 0 0 0 0 39 48 2 3 0 0 0 39 56 1 0 0 0 0 40 51 1 0 0 0 0 40 57 2 0 0 0 0 41 43 2 0 0 0 0 41 44 1 0 0 0 0 41 45 1 0 0 0 0 42 58 1 0 0 0 0 43 59 1 0 0 0 0 44 60 1 0 0 0 0 44 61 1 0 0 0 0 45 62 1 0 0 0 0 52 63 1 0 0 0 0 53 64 1 0 0 0 0 54 65 1 0 0 0 0 55 66 1 0 0 0 0 56 67 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000100
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56603736
ChEBI
CAS Number

Drug Properties

Molecular Weight	782.42
ALogP	-1.9997
MLogP	4.21
XLogP	4.271
HDA	16
HBD	9
Rotatable Bonds	32
TPSA	269.01
RO5 Violation	3