NPASS drugs

Drug Information

Drug ID:	NPD6609
Drug Name:
Molecular Formula:	C26H31N3O5
Canonical SMILES:	CCNC(=O)c1[nH]o/c(=C2/C=C(C(C)C)C(=CC2=O)O)/c1c1ccc(cc1)CN1CCOCC1
Standard InCHI:	InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,28,30H,4,9-12,15H2,1-3H3,(H,27,32)/b25-20-
Standard InCHIKey:	SWDZPNJZKUGIIH-QQTULTPQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6609

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	108
0.1-0.2	695
0.2-0.3	2615
0.3-0.4	9298
0.4-0.5	14111
0.5-0.6	3580
0.6-0.7	478
0.7-0.8	5
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	0.7755	NPC474473
Intermediate Similarity	0.7181	NPC81092
Intermediate Similarity	0.7181	NPC103605
Intermediate Similarity	0.7037	NPC473341
Intermediate Similarity	0.7032	NPC77992
Remote Similarity	0.698	NPC477249
Remote Similarity	0.698	NPC477248
Remote Similarity	0.6954	NPC469666
Remote Similarity	0.6914	NPC7817
Remote Similarity	0.6914	NPC475168
Remote Similarity	0.6894	NPC246412
Remote Similarity	0.6867	NPC474479
Remote Similarity	0.6852	NPC13470
Remote Similarity	0.6824	NPC71684
Remote Similarity	0.6788	NPC470902
Remote Similarity	0.6759	NPC101139
Remote Similarity	0.6728	NPC119569
Remote Similarity	0.671	NPC246079
Remote Similarity	0.671	NPC257390
Remote Similarity	0.6708	NPC266741
Remote Similarity	0.6689	NPC22746
Remote Similarity	0.6687	NPC39431
Remote Similarity	0.6667	NPC81026
Remote Similarity	0.6667	NPC473804
Remote Similarity	0.6646	NPC478140
Remote Similarity	0.6645	NPC472165
Remote Similarity	0.6625	NPC150712
Remote Similarity	0.6623	NPC213969
Remote Similarity	0.6623	NPC165726
Remote Similarity	0.6609	NPC46009
Remote Similarity	0.6608	NPC85651
Remote Similarity	0.6603	NPC325479
Remote Similarity	0.66	NPC202521
Remote Similarity	0.6599	NPC470544
Remote Similarity	0.6582	NPC473360
Remote Similarity	0.6573	NPC24777
Remote Similarity	0.657	NPC189116
Remote Similarity	0.6568	NPC63370
Remote Similarity	0.6568	NPC36836
Remote Similarity	0.6562	NPC163392
Remote Similarity	0.6562	NPC239762
Remote Similarity	0.6556	NPC252878
Remote Similarity	0.6556	NPC477159
Remote Similarity	0.6554	NPC470545
Remote Similarity	0.6548	NPC123011
Remote Similarity	0.6548	NPC256689
Remote Similarity	0.6545	NPC254798
Remote Similarity	0.6541	NPC127741
Remote Similarity	0.6536	NPC171372
Remote Similarity	0.6533	NPC476990
Remote Similarity	0.6524	NPC135121
Remote Similarity	0.6516	NPC40488
Remote Similarity	0.6514	NPC475123
Remote Similarity	0.6514	NPC475204
Remote Similarity	0.6513	NPC46427
Remote Similarity	0.6513	NPC6975
Remote Similarity	0.6512	NPC176983
Remote Similarity	0.6512	NPC472121
Remote Similarity	0.651	NPC470546
Remote Similarity	0.6506	NPC324081
Remote Similarity	0.6503	NPC471680
Remote Similarity	0.6491	NPC114806
Remote Similarity	0.6481	NPC161069
Remote Similarity	0.648	NPC194671
Remote Similarity	0.648	NPC269750
Remote Similarity	0.6478	NPC470441
Remote Similarity	0.6471	NPC285394
Remote Similarity	0.6471	NPC222466
Remote Similarity	0.6458	NPC65855
Remote Similarity	0.6458	NPC292758
Remote Similarity	0.6457	NPC315388
Remote Similarity	0.6454	NPC147000
Remote Similarity	0.6454	NPC150254
Remote Similarity	0.6454	NPC226778
Remote Similarity	0.6454	NPC304761
Remote Similarity	0.6446	NPC2672
Remote Similarity	0.6441	NPC306804
Remote Similarity	0.6441	NPC273755
Remote Similarity	0.6438	NPC471264
Remote Similarity	0.6438	NPC471265
Remote Similarity	0.6433	NPC62104
Remote Similarity	0.6433	NPC24617
Remote Similarity	0.6433	NPC1390
Remote Similarity	0.6433	NPC120251
Remote Similarity	0.6429	NPC101719
Remote Similarity	0.6429	NPC327226
Remote Similarity	0.6424	NPC472242
Remote Similarity	0.6424	NPC311658
Remote Similarity	0.642	NPC476989
Remote Similarity	0.642	NPC269398
Remote Similarity	0.642	NPC263493
Remote Similarity	0.6415	NPC141050
Remote Similarity	0.6409	NPC473404
Remote Similarity	0.6407	NPC473491
Remote Similarity	0.6404	NPC279871
Remote Similarity	0.6404	NPC158277
Remote Similarity	0.6402	NPC316008
Remote Similarity	0.6402	NPC477217
Remote Similarity	0.6402	NPC313867
Remote Similarity	0.6402	NPC201244
Remote Similarity	0.64	NPC220698
Remote Similarity	0.64	NPC294516
Remote Similarity	0.64	NPC472114
Remote Similarity	0.64	NPC472115
Remote Similarity	0.64	NPC107938
Remote Similarity	0.6395	NPC471527
Remote Similarity	0.6387	NPC119326
Remote Similarity	0.638	NPC468984
Remote Similarity	0.6378	NPC284706
Remote Similarity	0.6376	NPC239357
Remote Similarity	0.6375	NPC90194
Remote Similarity	0.6375	NPC151706
Remote Similarity	0.6375	NPC476102
Remote Similarity	0.6375	NPC475318
Remote Similarity	0.6375	NPC474855
Remote Similarity	0.6375	NPC49577
Remote Similarity	0.6375	NPC260045
Remote Similarity	0.6375	NPC79465
Remote Similarity	0.6375	NPC293377
Remote Similarity	0.6375	NPC474811
Remote Similarity	0.6375	NPC474787
Remote Similarity	0.6375	NPC76785
Remote Similarity	0.6375	NPC118099
Remote Similarity	0.6375	NPC475598
Remote Similarity	0.6375	NPC9687
Remote Similarity	0.6375	NPC273907
Remote Similarity	0.6369	NPC50016
Remote Similarity	0.6364	NPC307020
Remote Similarity	0.6364	NPC471447
Remote Similarity	0.6364	NPC314358
Remote Similarity	0.6358	NPC73644
Remote Similarity	0.6354	NPC472999
Remote Similarity	0.6353	NPC476268
Remote Similarity	0.6353	NPC244509
Remote Similarity	0.6351	NPC472164
Remote Similarity	0.6348	NPC248670
Remote Similarity	0.6348	NPC137627
Remote Similarity	0.6346	NPC71933
Remote Similarity	0.6346	NPC239990
Remote Similarity	0.6346	NPC152850
Remote Similarity	0.6346	NPC89923
Remote Similarity	0.6346	NPC105114
Remote Similarity	0.6346	NPC319766
Remote Similarity	0.6341	NPC315283
Remote Similarity	0.6341	NPC476978
Remote Similarity	0.6341	NPC314388
Remote Similarity	0.634	NPC268348
Remote Similarity	0.6337	NPC469898
Remote Similarity	0.6337	NPC244336
Remote Similarity	0.6335	NPC68865
Remote Similarity	0.6328	NPC40234
Remote Similarity	0.6325	NPC138775
Remote Similarity	0.6325	NPC16188
Remote Similarity	0.6325	NPC225648
Remote Similarity	0.6325	NPC329761
Remote Similarity	0.6322	NPC289776
Remote Similarity	0.6322	NPC471052
Remote Similarity	0.6322	NPC133470
Remote Similarity	0.6322	NPC471051
Remote Similarity	0.6322	NPC471053
Remote Similarity	0.6322	NPC286871
Remote Similarity	0.6322	NPC191863
Remote Similarity	0.6319	NPC315051
Remote Similarity	0.6316	NPC326232
Remote Similarity	0.6316	NPC316282
Remote Similarity	0.6313	NPC473354
Remote Similarity	0.6313	NPC476227
Remote Similarity	0.6312	NPC248283
Remote Similarity	0.6307	NPC279527
Remote Similarity	0.6307	NPC214960
Remote Similarity	0.6306	NPC111428
Remote Similarity	0.6306	NPC17374
Remote Similarity	0.6306	NPC473322
Remote Similarity	0.6303	NPC5620
Remote Similarity	0.6303	NPC315266
Remote Similarity	0.6303	NPC209509
Remote Similarity	0.6301	NPC469243
Remote Similarity	0.6298	NPC45037
Remote Similarity	0.6296	NPC132636
Remote Similarity	0.6292	NPC230611
Remote Similarity	0.6292	NPC89831
Remote Similarity	0.6287	NPC9373
Remote Similarity	0.6286	NPC22883
Remote Similarity	0.6286	NPC63931
Remote Similarity	0.6286	NPC223207
Remote Similarity	0.6286	NPC138293
Remote Similarity	0.6286	NPC217804
Remote Similarity	0.6286	NPC5719
Remote Similarity	0.6286	NPC210377
Remote Similarity	0.6286	NPC113056
Remote Similarity	0.6282	NPC136453
Remote Similarity	0.628	NPC139326
Remote Similarity	0.6279	NPC29285
Remote Similarity	0.6279	NPC323336
Remote Similarity	0.6279	NPC326349
Remote Similarity	0.6275	NPC314192
Remote Similarity	0.6272	NPC300443
Remote Similarity	0.6272	NPC233702
Remote Similarity	0.6271	NPC66490
Remote Similarity	0.6271	NPC129486

Drug Structure

NPD6609 OpenBabel08211710072D 37 40 0 0 0 0 0 0 0 0999 V2000 0.8544 3.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5317 -5.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 -3.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 2.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 -2.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 -3.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -4.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 -3.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 -1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 -3.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 -2.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 1.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 2.3054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -1.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 -4.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -1.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 1.0182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -0.8364 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 2.7565 2.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 1.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -5.3249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 17 2 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 18 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 33 1 0 0 0 0 12 33 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 30 1 0 0 0 0 22 31 2 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 26 32 2 0 0 0 0 27 35 1 0 0 0 0 28 34 1 0 0 0 0 28 36 1 0 0 0 0 30 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001115; DIB010875
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10096043
ChEBI
CAS Number

Drug Properties

Molecular Weight	465.23
ALogP	-0.9094
MLogP	3.44
XLogP	3.306
HDA	6
HBD	3
Rotatable Bonds	11
TPSA	100.13
RO5 Violation	0