NPASS drugs

Drug Information

Drug ID:	NPD7913
Drug Name:
Molecular Formula:	C34H59N3O6
Canonical SMILES:	CCCCCCCCCCCCCCCCCCN=C(OCC(COC(=O)N(C(=O)C)Cc1cccc[n+]1CC)OC)O
Standard InCHI:	InChI=1S/C34H59N3O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-35-33(39)42-28-32(41-4)29-43-34(40)37(30(3)38)27-31-24-21-23-26-36(31)6-2/h21,23-24,26,32H,5-20,22,25,27-29H2,1-4H3/p+1
Standard InCHIKey:	LSUANMYXNFBGDT-UHFFFAOYSA-O
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7913

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	120
0.1-0.2	2223
0.2-0.3	14772
0.3-0.4	9473
0.4-0.5	2156
0.5-0.6	1643
0.6-0.7	483
0.7-0.8	20
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	0.7296	NPC471323
Intermediate Similarity	0.7219	NPC471311
Intermediate Similarity	0.7219	NPC471313
Intermediate Similarity	0.7179	NPC328029
Intermediate Similarity	0.7143	NPC71079
Intermediate Similarity	0.7143	NPC231655
Intermediate Similarity	0.7143	NPC256893
Intermediate Similarity	0.7135	NPC116961
Intermediate Similarity	0.7134	NPC65408
Intermediate Similarity	0.7101	NPC474217
Intermediate Similarity	0.7067	NPC290094
Intermediate Similarity	0.7059	NPC85918
Intermediate Similarity	0.7025	NPC472288
Intermediate Similarity	0.702	NPC476322
Intermediate Similarity	0.7018	NPC127730
Intermediate Similarity	0.7018	NPC278366
Intermediate Similarity	0.7007	NPC240136
Intermediate Similarity	0.7007	NPC471402
Intermediate Similarity	0.7007	NPC297486
Intermediate Similarity	0.7	NPC478182
Remote Similarity	0.6978	NPC473763
Remote Similarity	0.6978	NPC117244
Remote Similarity	0.6959	NPC477975
Remote Similarity	0.6948	NPC89490
Remote Similarity	0.6928	NPC202957
Remote Similarity	0.6928	NPC472260
Remote Similarity	0.6928	NPC169625
Remote Similarity	0.6923	NPC471322
Remote Similarity	0.6914	NPC469938
Remote Similarity	0.6903	NPC329896
Remote Similarity	0.6903	NPC475090
Remote Similarity	0.6903	NPC475105
Remote Similarity	0.6901	NPC476446
Remote Similarity	0.6901	NPC78375
Remote Similarity	0.6901	NPC469813
Remote Similarity	0.6898	NPC313421
Remote Similarity	0.6848	NPC477974
Remote Similarity	0.6839	NPC313823
Remote Similarity	0.6824	NPC293487
Remote Similarity	0.6823	NPC316403
Remote Similarity	0.6821	NPC182570
Remote Similarity	0.6821	NPC48564
Remote Similarity	0.6821	NPC265605
Remote Similarity	0.6813	NPC471312
Remote Similarity	0.6813	NPC325775
Remote Similarity	0.6813	NPC328798
Remote Similarity	0.6802	NPC311276
Remote Similarity	0.6798	NPC248462
Remote Similarity	0.6798	NPC12649
Remote Similarity	0.6796	NPC62510
Remote Similarity	0.6795	NPC476131
Remote Similarity	0.6778	NPC325093
Remote Similarity	0.6778	NPC322043
Remote Similarity	0.6778	NPC327373
Remote Similarity	0.6776	NPC329825
Remote Similarity	0.6776	NPC182814
Remote Similarity	0.6765	NPC138018
Remote Similarity	0.676	NPC24864
Remote Similarity	0.6753	NPC478158
Remote Similarity	0.6752	NPC69914
Remote Similarity	0.674	NPC470003
Remote Similarity	0.6724	NPC478183
Remote Similarity	0.6719	NPC314930
Remote Similarity	0.6719	NPC214827
Remote Similarity	0.6714	NPC83987
Remote Similarity	0.6709	NPC324611
Remote Similarity	0.6708	NPC251722
Remote Similarity	0.6708	NPC314102
Remote Similarity	0.6705	NPC40779
Remote Similarity	0.6705	NPC478184
Remote Similarity	0.6703	NPC129909
Remote Similarity	0.6703	NPC318020
Remote Similarity	0.6703	NPC127647
Remote Similarity	0.6702	NPC182507
Remote Similarity	0.6686	NPC473706
Remote Similarity	0.6684	NPC20593
Remote Similarity	0.6667	NPC477976
Remote Similarity	0.6667	NPC129721
Remote Similarity	0.6667	NPC311858
Remote Similarity	0.665	NPC281049
Remote Similarity	0.6649	NPC475506
Remote Similarity	0.6648	NPC32534
Remote Similarity	0.6648	NPC64436
Remote Similarity	0.6648	NPC91895
Remote Similarity	0.6647	NPC478185
Remote Similarity	0.6646	NPC29702
Remote Similarity	0.6644	NPC27802
Remote Similarity	0.6632	NPC160127
Remote Similarity	0.6632	NPC50997
Remote Similarity	0.6629	NPC469529
Remote Similarity	0.6629	NPC56233
Remote Similarity	0.6629	NPC114637
Remote Similarity	0.6627	NPC470440
Remote Similarity	0.6626	NPC32002
Remote Similarity	0.6626	NPC315348
Remote Similarity	0.6626	NPC316811
Remote Similarity	0.6623	NPC46358
Remote Similarity	0.6617	NPC313804
Remote Similarity	0.6617	NPC315804
Remote Similarity	0.6615	NPC475024
Remote Similarity	0.6615	NPC155143
Remote Similarity	0.6611	NPC11126
Remote Similarity	0.661	NPC470498
Remote Similarity	0.6605	NPC150259
Remote Similarity	0.6595	NPC213629
Remote Similarity	0.6593	NPC472104
Remote Similarity	0.659	NPC25899
Remote Similarity	0.6583	NPC478157
Remote Similarity	0.6582	NPC71236
Remote Similarity	0.6579	NPC149708
Remote Similarity	0.6579	NPC473640
Remote Similarity	0.6576	NPC94752
Remote Similarity	0.6571	NPC213774
Remote Similarity	0.657	NPC469762
Remote Similarity	0.6568	NPC24678
Remote Similarity	0.6568	NPC105818
Remote Similarity	0.6568	NPC40070
Remote Similarity	0.6562	NPC322488
Remote Similarity	0.6557	NPC228835
Remote Similarity	0.6556	NPC28848
Remote Similarity	0.6556	NPC83774
Remote Similarity	0.6556	NPC14325
Remote Similarity	0.6552	NPC76540
Remote Similarity	0.655	NPC209362
Remote Similarity	0.655	NPC80597
Remote Similarity	0.655	NPC70922
Remote Similarity	0.655	NPC212376
Remote Similarity	0.655	NPC211572
Remote Similarity	0.655	NPC75540
Remote Similarity	0.6548	NPC470111
Remote Similarity	0.6545	NPC100321
Remote Similarity	0.6533	NPC54744
Remote Similarity	0.6527	NPC314372
Remote Similarity	0.6524	NPC104483
Remote Similarity	0.6522	NPC280290
Remote Similarity	0.6519	NPC141377
Remote Similarity	0.6513	NPC91958
Remote Similarity	0.6512	NPC469785
Remote Similarity	0.6508	NPC294693
Remote Similarity	0.6506	NPC190296
Remote Similarity	0.6503	NPC469358
Remote Similarity	0.65	NPC24594
Remote Similarity	0.65	NPC472122
Remote Similarity	0.6497	NPC319456
Remote Similarity	0.6497	NPC162860
Remote Similarity	0.6492	NPC470499
Remote Similarity	0.6491	NPC73952
Remote Similarity	0.6491	NPC200214
Remote Similarity	0.6491	NPC259644
Remote Similarity	0.6491	NPC281094
Remote Similarity	0.6491	NPC469786
Remote Similarity	0.6491	NPC25008
Remote Similarity	0.6491	NPC469763
Remote Similarity	0.6491	NPC469760
Remote Similarity	0.6491	NPC469765
Remote Similarity	0.649	NPC476566
Remote Similarity	0.6488	NPC64216
Remote Similarity	0.6488	NPC302159
Remote Similarity	0.6486	NPC235684
Remote Similarity	0.6485	NPC238499
Remote Similarity	0.6484	NPC73994
Remote Similarity	0.6484	NPC61011
Remote Similarity	0.6484	NPC317010
Remote Similarity	0.6474	NPC27740
Remote Similarity	0.6467	NPC46895
Remote Similarity	0.6463	NPC104049
Remote Similarity	0.6458	NPC192674
Remote Similarity	0.6458	NPC293917
Remote Similarity	0.6457	NPC48192
Remote Similarity	0.6456	NPC212125
Remote Similarity	0.6453	NPC75135
Remote Similarity	0.6446	NPC469766
Remote Similarity	0.6441	NPC41717
Remote Similarity	0.6438	NPC315320
Remote Similarity	0.6433	NPC245244
Remote Similarity	0.6433	NPC70406
Remote Similarity	0.6433	NPC166424
Remote Similarity	0.6433	NPC146373
Remote Similarity	0.6432	NPC320968
Remote Similarity	0.6425	NPC121658
Remote Similarity	0.6425	NPC14651
Remote Similarity	0.6417	NPC61435
Remote Similarity	0.6416	NPC169586
Remote Similarity	0.6414	NPC477548
Remote Similarity	0.6414	NPC107077
Remote Similarity	0.6414	NPC223791
Remote Similarity	0.6409	NPC150048
Remote Similarity	0.6409	NPC203754
Remote Similarity	0.6406	NPC212213
Remote Similarity	0.6406	NPC171317
Remote Similarity	0.6406	NPC239954
Remote Similarity	0.6405	NPC143603
Remote Similarity	0.64	NPC75634
Remote Similarity	0.6396	NPC54420
Remote Similarity	0.6394	NPC186351
Remote Similarity	0.6393	NPC187827
Remote Similarity	0.6393	NPC472105
Remote Similarity	0.6391	NPC220523
Remote Similarity	0.6386	NPC469780
Remote Similarity	0.6386	NPC469784

Drug Structure

NPD7913 OpenBabel08211712032D 44 44 0 0 1 0 0 0 0 0999 V2000 -13.8564 -11.0000 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 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7224 -10.5000 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 -14.7224 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8564 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 -6.5000 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 -12.1244 -5.0000 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 -11.2583 -3.5000 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 -10.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 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 -8.6603 -0.0000 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 -8.6603 1.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 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 -1.7321 0.0000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 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 -4.3301 2.5000 0.0000 C 0 0 3 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 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 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 -6.0622 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 30 1 0 0 0 0 4 41 1 0 0 0 0 5 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 31 2 0 0 0 0 25 35 1 0 0 0 0 26 36 2 0 0 0 0 27 31 1 0 0 0 0 27 37 1 0 0 0 0 28 32 1 0 0 0 0 28 42 1 0 0 0 0 29 32 1 0 0 0 0 29 43 1 0 0 0 0 30 37 1 0 0 0 0 30 38 2 0 0 0 0 31 36 1 0 0 0 0 32 41 1 0 0 0 0 33 35 2 3 0 0 0 33 39 1 0 0 0 0 33 42 1 0 0 0 0 34 37 1 0 0 0 0 34 40 2 0 0 0 0 34 43 1 0 0 0 0 39 44 1 0 0 0 0 M CHG 1 36 1 M END $$$$

External Identifiers

TTD	DNC000487
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	107757
ChEBI
CAS Number

Drug Properties

Molecular Weight	606.45
ALogP	-5.6563
MLogP	4.21
XLogP	11.539
HDA	8
HBD	1
Rotatable Bonds	34
TPSA	101.54
RO5 Violation	2