NPASS drugs

Drug Information

Drug ID:	NPD8330
Drug Name:
Molecular Formula:	C42H64N2O12
Canonical SMILES:	CCCCCCCCOCCOC(=O)CN(c1ccccc1OCCOc1ccccc1N(CC(=O)OCCOCCCCCCCC)CC(=O)O)CC(=O)O
Standard InCHI:	InChI=1S/C42H64N2O12/c1-3-5-7-9-11-17-23-51-25-27-55-41(49)33-43(31-39(45)46)35-19-13-15-21-37(35)53-29-30-54-38-22-16-14-20-36(38)44(32-40(47)48)34-42(50)56-28-26-52-24-18-12-10-8-6-4-2/h13-16,19-22H,3-12,17-18,23-34H2,1-2H3,(H,45,46)(H,47,48)
Standard InCHIKey:	FTGBVHPWUIHWRH-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8330

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	1105
0.2-0.3	6993
0.3-0.4	6027
0.4-0.5	9474
0.5-0.6	6688
0.6-0.7	470
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	0.7582	NPC476475
Intermediate Similarity	0.7564	NPC260601
Intermediate Similarity	0.75	NPC168750
Intermediate Similarity	0.7436	NPC476462
Intermediate Similarity	0.7297	NPC315632
Intermediate Similarity	0.7212	NPC315257
Intermediate Similarity	0.7126	NPC220560
Intermediate Similarity	0.7124	NPC473987
Intermediate Similarity	0.7097	NPC297584
Intermediate Similarity	0.7069	NPC290069
Intermediate Similarity	0.7065	NPC314948
Intermediate Similarity	0.7022	NPC469829
Intermediate Similarity	0.7018	NPC314861
Remote Similarity	0.6984	NPC473422
Remote Similarity	0.6973	NPC478049
Remote Similarity	0.6937	NPC189724
Remote Similarity	0.6937	NPC212850
Remote Similarity	0.6937	NPC83289
Remote Similarity	0.6923	NPC301163
Remote Similarity	0.6871	NPC247298
Remote Similarity	0.6829	NPC473769
Remote Similarity	0.6815	NPC208022
Remote Similarity	0.6805	NPC56635
Remote Similarity	0.6796	NPC315542
Remote Similarity	0.6789	NPC311357
Remote Similarity	0.6788	NPC245974
Remote Similarity	0.6778	NPC469831
Remote Similarity	0.6769	NPC471532
Remote Similarity	0.6758	NPC262725
Remote Similarity	0.6728	NPC314113
Remote Similarity	0.6722	NPC288305
Remote Similarity	0.6706	NPC112766
Remote Similarity	0.6686	NPC231862
Remote Similarity	0.6667	NPC254700
Remote Similarity	0.6667	NPC473460
Remote Similarity	0.6667	NPC264782
Remote Similarity	0.6667	NPC70172
Remote Similarity	0.6647	NPC57105
Remote Similarity	0.663	NPC469830
Remote Similarity	0.6604	NPC470392
Remote Similarity	0.659	NPC93653
Remote Similarity	0.6587	NPC132771
Remote Similarity	0.6585	NPC204546
Remote Similarity	0.6575	NPC95977
Remote Similarity	0.6573	NPC73280
Remote Similarity	0.6571	NPC24954
Remote Similarity	0.657	NPC70549
Remote Similarity	0.6566	NPC127996
Remote Similarity	0.6566	NPC473874
Remote Similarity	0.655	NPC471531
Remote Similarity	0.6538	NPC116096
Remote Similarity	0.6534	NPC127362
Remote Similarity	0.6522	NPC313886
Remote Similarity	0.652	NPC148124
Remote Similarity	0.6517	NPC471604
Remote Similarity	0.6517	NPC83241
Remote Similarity	0.6514	NPC472923
Remote Similarity	0.65	NPC313918
Remote Similarity	0.65	NPC274732
Remote Similarity	0.6497	NPC471561
Remote Similarity	0.6497	NPC186617
Remote Similarity	0.6494	NPC19023
Remote Similarity	0.6484	NPC85613
Remote Similarity	0.6473	NPC248903
Remote Similarity	0.6471	NPC99724
Remote Similarity	0.6471	NPC474059
Remote Similarity	0.6463	NPC47986
Remote Similarity	0.6461	NPC471568
Remote Similarity	0.6461	NPC473693
Remote Similarity	0.6461	NPC196091
Remote Similarity	0.6457	NPC315498
Remote Similarity	0.6457	NPC230942
Remote Similarity	0.6456	NPC172403
Remote Similarity	0.6455	NPC471825
Remote Similarity	0.6452	NPC232872
Remote Similarity	0.6448	NPC118776
Remote Similarity	0.6444	NPC164608
Remote Similarity	0.6444	NPC95412
Remote Similarity	0.6433	NPC250476
Remote Similarity	0.6429	NPC246140
Remote Similarity	0.6429	NPC313414
Remote Similarity	0.6429	NPC9373
Remote Similarity	0.6429	NPC287152
Remote Similarity	0.6429	NPC195787
Remote Similarity	0.6425	NPC471648
Remote Similarity	0.6425	NPC26928
Remote Similarity	0.642	NPC139506
Remote Similarity	0.642	NPC292143
Remote Similarity	0.6417	NPC110741
Remote Similarity	0.6416	NPC212699
Remote Similarity	0.6416	NPC207675
Remote Similarity	0.64	NPC320064
Remote Similarity	0.64	NPC306366
Remote Similarity	0.6398	NPC471953
Remote Similarity	0.6392	NPC214368
Remote Similarity	0.6392	NPC470586
Remote Similarity	0.6392	NPC218323
Remote Similarity	0.6384	NPC299582
Remote Similarity	0.6384	NPC204179
Remote Similarity	0.6374	NPC285941
Remote Similarity	0.6374	NPC315631
Remote Similarity	0.6374	NPC127082
Remote Similarity	0.6369	NPC329717
Remote Similarity	0.6368	NPC78284
Remote Similarity	0.6364	NPC329640
Remote Similarity	0.6364	NPC263835
Remote Similarity	0.6364	NPC21425
Remote Similarity	0.6364	NPC289776
Remote Similarity	0.6364	NPC191863
Remote Similarity	0.6364	NPC133470
Remote Similarity	0.6364	NPC330683
Remote Similarity	0.6364	NPC329567
Remote Similarity	0.6354	NPC161804
Remote Similarity	0.6343	NPC247639
Remote Similarity	0.6343	NPC25084
Remote Similarity	0.6339	NPC474815
Remote Similarity	0.6337	NPC316297
Remote Similarity	0.6337	NPC66191
Remote Similarity	0.6337	NPC314817
Remote Similarity	0.6333	NPC85482
Remote Similarity	0.6329	NPC124776
Remote Similarity	0.6329	NPC141739
Remote Similarity	0.6329	NPC320242
Remote Similarity	0.6329	NPC136112
Remote Similarity	0.6328	NPC118511
Remote Similarity	0.6327	NPC207971
Remote Similarity	0.6319	NPC473432
Remote Similarity	0.631	NPC276674
Remote Similarity	0.631	NPC33902
Remote Similarity	0.6306	NPC255253
Remote Similarity	0.6305	NPC234772
Remote Similarity	0.6304	NPC287588
Remote Similarity	0.6304	NPC32064
Remote Similarity	0.6304	NPC5167
Remote Similarity	0.6303	NPC318591
Remote Similarity	0.6303	NPC231163
Remote Similarity	0.6296	NPC174122
Remote Similarity	0.6296	NPC64140
Remote Similarity	0.6294	NPC268077
Remote Similarity	0.6293	NPC222046
Remote Similarity	0.629	NPC320394
Remote Similarity	0.6287	NPC474915
Remote Similarity	0.6287	NPC213206
Remote Similarity	0.6287	NPC328750
Remote Similarity	0.6287	NPC188163
Remote Similarity	0.6286	NPC287757
Remote Similarity	0.6286	NPC319320
Remote Similarity	0.6284	NPC255721
Remote Similarity	0.6283	NPC475190
Remote Similarity	0.6281	NPC308392
Remote Similarity	0.628	NPC138365
Remote Similarity	0.6278	NPC240841
Remote Similarity	0.6278	NPC317272
Remote Similarity	0.6278	NPC256012
Remote Similarity	0.6278	NPC42549
Remote Similarity	0.6278	NPC250846
Remote Similarity	0.6278	NPC268503
Remote Similarity	0.6275	NPC323948
Remote Similarity	0.6273	NPC231382
Remote Similarity	0.6272	NPC136951
Remote Similarity	0.6272	NPC161155
Remote Similarity	0.6272	NPC97004
Remote Similarity	0.6271	NPC177404
Remote Similarity	0.6271	NPC199737
Remote Similarity	0.627	NPC190461
Remote Similarity	0.6269	NPC472191
Remote Similarity	0.6263	NPC475411
Remote Similarity	0.6263	NPC473378
Remote Similarity	0.6263	NPC473407
Remote Similarity	0.6262	NPC274268
Remote Similarity	0.6258	NPC321133
Remote Similarity	0.6258	NPC266425
Remote Similarity	0.6257	NPC473502
Remote Similarity	0.6257	NPC20249
Remote Similarity	0.6244	NPC475774
Remote Similarity	0.6244	NPC197141
Remote Similarity	0.6243	NPC320088
Remote Similarity	0.6243	NPC234069
Remote Similarity	0.6243	NPC477186
Remote Similarity	0.6242	NPC471315
Remote Similarity	0.6242	NPC226914
Remote Similarity	0.6242	NPC471314
Remote Similarity	0.6237	NPC220961
Remote Similarity	0.6237	NPC314659
Remote Similarity	0.6235	NPC185838
Remote Similarity	0.6235	NPC313466
Remote Similarity	0.6235	NPC97282
Remote Similarity	0.6229	NPC305700
Remote Similarity	0.6229	NPC187028
Remote Similarity	0.6229	NPC10221
Remote Similarity	0.6229	NPC197741
Remote Similarity	0.6229	NPC140915
Remote Similarity	0.6229	NPC18249
Remote Similarity	0.6228	NPC314682
Remote Similarity	0.6223	NPC276120
Remote Similarity	0.6222	NPC33507
Remote Similarity	0.6221	NPC246587
Remote Similarity	0.6221	NPC24233
Remote Similarity	0.6221	NPC476571
Remote Similarity	0.6221	NPC428

Drug Structure

NPD8330 OpenBabel08211713012D 58 59 0 0 0 0 0 0 0 0999 V2000 -15.5885 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5885 -3.0000 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 -14.7224 -2.5000 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 -13.8564 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9904 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -2.5000 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 -4.3301 -2.5000 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 -2.5981 -1.5000 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 -10.3923 -3.0000 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 -8.6603 -3.0000 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 -7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 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 -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 -6.0622 -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 -4.3301 -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 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 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 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 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 -5.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 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 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 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 -9.5263 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 O 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 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 35 2 0 0 0 0 20 36 2 0 0 0 0 21 37 2 0 0 0 0 22 38 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 39 1 0 0 0 0 31 43 1 0 0 0 0 32 40 1 0 0 0 0 32 44 1 0 0 0 0 33 41 1 0 0 0 0 33 43 1 0 0 0 0 34 42 1 0 0 0 0 34 44 1 0 0 0 0 35 37 1 0 0 0 0 35 43 1 0 0 0 0 36 38 1 0 0 0 0 36 44 1 0 0 0 0 37 53 1 0 0 0 0 38 54 1 0 0 0 0 39 45 2 0 0 0 0 39 46 1 0 0 0 0 40 47 2 0 0 0 0 40 48 1 0 0 0 0 41 49 2 0 0 0 0 41 55 1 0 0 0 0 42 50 2 0 0 0 0 42 56 1 0 0 0 0 46 57 1 0 0 0 0 48 58 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001897
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9810955
ChEBI
CAS Number

Drug Properties

Molecular Weight	788.45
ALogP	-5.3196
MLogP	4.54
XLogP	8.734
HDA	12
HBD	2
Rotatable Bonds	41
TPSA	170.6
RO5 Violation	3