NPASS drugs

Drug Information

Drug ID:	NPD3434
Drug Name:
Molecular Formula:	C19H21N3O3
Canonical SMILES:	ON=C(/C=C/c1ccc(cc1)CNC(=O)c1ccc(cc1)N(C)C)O
Standard InCHI:	InChI=1S/C19H21N3O3/c1-22(2)17-10-8-16(9-11-17)19(24)20-13-15-5-3-14(4-6-15)7-12-18(23)21-25/h3-12,25H,13H2,1-2H3,(H,20,24)(H,21,23)/b12-7+
Standard InCHIKey:	WWMASNYTEATYTC-KPKJPENVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3434

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	158
0.1-0.2	1873
0.2-0.3	8655
0.3-0.4	10728
0.4-0.5	6664
0.5-0.6	2414
0.6-0.7	346
0.7-0.8	45
0.8-0.85	5
0.85-0.9	2
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
High Similarity	0.8529	NPC472245
High Similarity	0.8529	NPC280807
Intermediate Similarity	0.8321	NPC150863
Intermediate Similarity	0.8095	NPC472242
Intermediate Similarity	0.8014	NPC472241
Intermediate Similarity	0.8	NPC314431
Intermediate Similarity	0.8	NPC472243
Intermediate Similarity	0.7926	NPC226143
Intermediate Similarity	0.7914	NPC322433
Intermediate Similarity	0.7842	NPC470343
Intermediate Similarity	0.7842	NPC472244
Intermediate Similarity	0.7718	NPC478040
Intermediate Similarity	0.7566	NPC478039
Intermediate Similarity	0.755	NPC314186
Intermediate Similarity	0.7481	NPC57051
Intermediate Similarity	0.7467	NPC2823
Intermediate Similarity	0.7436	NPC117032
Intermediate Similarity	0.7415	NPC162417
Intermediate Similarity	0.7415	NPC316104
Intermediate Similarity	0.741	NPC14849
Intermediate Similarity	0.74	NPC242933
Intermediate Similarity	0.7394	NPC248862
Intermediate Similarity	0.7333	NPC83214
Intermediate Similarity	0.7329	NPC314098
Intermediate Similarity	0.7289	NPC328611
Intermediate Similarity	0.7262	NPC131450
Intermediate Similarity	0.7262	NPC182057
Intermediate Similarity	0.7262	NPC147298
Intermediate Similarity	0.7248	NPC300299
Intermediate Similarity	0.7237	NPC471164
Intermediate Similarity	0.7222	NPC35510
Intermediate Similarity	0.7222	NPC253667
Intermediate Similarity	0.7183	NPC257490
Intermediate Similarity	0.7178	NPC189116
Intermediate Similarity	0.7163	NPC291962
Intermediate Similarity	0.7163	NPC177684
Intermediate Similarity	0.7153	NPC192533
Intermediate Similarity	0.7152	NPC314223
Intermediate Similarity	0.7133	NPC39818
Intermediate Similarity	0.7113	NPC179605
Intermediate Similarity	0.7113	NPC161956
Intermediate Similarity	0.7113	NPC112373
Intermediate Similarity	0.7113	NPC258531
Intermediate Similarity	0.7113	NPC279385
Intermediate Similarity	0.7097	NPC136002
Intermediate Similarity	0.709	NPC45033
Intermediate Similarity	0.7067	NPC253476
Intermediate Similarity	0.7063	NPC103292
Intermediate Similarity	0.703	NPC471130
Intermediate Similarity	0.7025	NPC300596
Intermediate Similarity	0.7025	NPC237649
Intermediate Similarity	0.7012	NPC88970
Remote Similarity	0.6986	NPC205946
Remote Similarity	0.6981	NPC473329
Remote Similarity	0.6975	NPC84317
Remote Similarity	0.6972	NPC220698
Remote Similarity	0.6959	NPC209389
Remote Similarity	0.6941	NPC471743
Remote Similarity	0.6933	NPC207428
Remote Similarity	0.6928	NPC122553
Remote Similarity	0.6928	NPC287358
Remote Similarity	0.6913	NPC194562
Remote Similarity	0.6903	NPC471574
Remote Similarity	0.6903	NPC43477
Remote Similarity	0.6897	NPC268534
Remote Similarity	0.6883	NPC469560
Remote Similarity	0.6857	NPC133003
Remote Similarity	0.6849	NPC254698
Remote Similarity	0.68	NPC187231
Remote Similarity	0.68	NPC471742
Remote Similarity	0.6788	NPC154478
Remote Similarity	0.6774	NPC319645
Remote Similarity	0.6765	NPC355
Remote Similarity	0.6755	NPC126458
Remote Similarity	0.6748	NPC295021
Remote Similarity	0.6743	NPC470317
Remote Similarity	0.6731	NPC207554
Remote Similarity	0.6731	NPC315051
Remote Similarity	0.6727	NPC104345
Remote Similarity	0.6711	NPC40364
Remote Similarity	0.6691	NPC38262
Remote Similarity	0.6688	NPC173295
Remote Similarity	0.6687	NPC36495
Remote Similarity	0.6687	NPC324445
Remote Similarity	0.6686	NPC470548
Remote Similarity	0.6667	NPC318183
Remote Similarity	0.6667	NPC476950
Remote Similarity	0.6667	NPC144691
Remote Similarity	0.6648	NPC470205
Remote Similarity	0.6647	NPC475607
Remote Similarity	0.6647	NPC27904
Remote Similarity	0.6646	NPC254798
Remote Similarity	0.6644	NPC27833
Remote Similarity	0.6644	NPC474926
Remote Similarity	0.6644	NPC150323
Remote Similarity	0.6611	NPC324091
Remote Similarity	0.6609	NPC474081
Remote Similarity	0.6607	NPC476231
Remote Similarity	0.6594	NPC471447
Remote Similarity	0.659	NPC475594
Remote Similarity	0.6582	NPC22082
Remote Similarity	0.6582	NPC186284
Remote Similarity	0.657	NPC292265
Remote Similarity	0.6568	NPC113056
Remote Similarity	0.6568	NPC138293
Remote Similarity	0.6561	NPC315224
Remote Similarity	0.6552	NPC313449
Remote Similarity	0.6544	NPC291610
Remote Similarity	0.6538	NPC471123
Remote Similarity	0.6533	NPC79698
Remote Similarity	0.6524	NPC471944
Remote Similarity	0.6519	NPC313293
Remote Similarity	0.6519	NPC75496
Remote Similarity	0.6519	NPC130251
Remote Similarity	0.6517	NPC477003
Remote Similarity	0.6516	NPC474473
Remote Similarity	0.65	NPC308197
Remote Similarity	0.6494	NPC476685
Remote Similarity	0.6494	NPC476687
Remote Similarity	0.6494	NPC476689
Remote Similarity	0.6494	NPC469529
Remote Similarity	0.6491	NPC214960
Remote Similarity	0.6491	NPC279527
Remote Similarity	0.6491	NPC182131
Remote Similarity	0.6488	NPC276085
Remote Similarity	0.6486	NPC316282
Remote Similarity	0.6484	NPC476460
Remote Similarity	0.6478	NPC301760
Remote Similarity	0.6478	NPC470301
Remote Similarity	0.6477	NPC475761
Remote Similarity	0.6477	NPC474041
Remote Similarity	0.6477	NPC475094
Remote Similarity	0.6475	NPC473498
Remote Similarity	0.6474	NPC6982
Remote Similarity	0.6453	NPC470971
Remote Similarity	0.645	NPC472102
Remote Similarity	0.645	NPC309531
Remote Similarity	0.6446	NPC251391
Remote Similarity	0.6444	NPC141612
Remote Similarity	0.6444	NPC17273
Remote Similarity	0.6444	NPC135601
Remote Similarity	0.6441	NPC91179
Remote Similarity	0.6441	NPC286994
Remote Similarity	0.644	NPC471155
Remote Similarity	0.6437	NPC161861
Remote Similarity	0.6429	NPC123241
Remote Similarity	0.6429	NPC61013
Remote Similarity	0.6429	NPC172170
Remote Similarity	0.6429	NPC222029
Remote Similarity	0.6429	NPC76982
Remote Similarity	0.6424	NPC154602
Remote Similarity	0.6416	NPC471943
Remote Similarity	0.6412	NPC199737
Remote Similarity	0.6406	NPC270241
Remote Similarity	0.6398	NPC469537
Remote Similarity	0.6391	NPC193410
Remote Similarity	0.6391	NPC471122
Remote Similarity	0.6387	NPC225400
Remote Similarity	0.6387	NPC53044
Remote Similarity	0.6386	NPC285381
Remote Similarity	0.6384	NPC11126
Remote Similarity	0.6382	NPC314278
Remote Similarity	0.6382	NPC250476
Remote Similarity	0.6376	NPC71684
Remote Similarity	0.6375	NPC316202
Remote Similarity	0.6358	NPC130797
Remote Similarity	0.6354	NPC470786
Remote Similarity	0.6354	NPC472538
Remote Similarity	0.6353	NPC248117
Remote Similarity	0.6353	NPC68650
Remote Similarity	0.6337	NPC471124
Remote Similarity	0.6337	NPC71132
Remote Similarity	0.6335	NPC238499
Remote Similarity	0.6333	NPC21429
Remote Similarity	0.6333	NPC228835
Remote Similarity	0.6331	NPC477887
Remote Similarity	0.633	NPC106118
Remote Similarity	0.6329	NPC325599
Remote Similarity	0.6323	NPC231382
Remote Similarity	0.6322	NPC471778
Remote Similarity	0.6316	NPC293458
Remote Similarity	0.6313	NPC288305
Remote Similarity	0.6312	NPC55529
Remote Similarity	0.631	NPC209362
Remote Similarity	0.6306	NPC184437
Remote Similarity	0.6304	NPC92803
Remote Similarity	0.6303	NPC242000
Remote Similarity	0.6303	NPC105811
Remote Similarity	0.6301	NPC114637
Remote Similarity	0.6296	NPC314287
Remote Similarity	0.6287	NPC70406
Remote Similarity	0.6286	NPC473418
Remote Similarity	0.6286	NPC167336
Remote Similarity	0.6284	NPC18890
Remote Similarity	0.6284	NPC229353
Remote Similarity	0.6282	NPC473962
Remote Similarity	0.628	NPC467188
Remote Similarity	0.628	NPC259678
Remote Similarity	0.6279	NPC328270
Remote Similarity	0.6278	NPC159125

Drug Structure

NPD3434 OpenBabel08211703112D 28 29 0 0 0 0 0 0 0 0999 V2000 -1.7321 -0.0000 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 5.1962 -2.0000 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 4.3301 -1.5000 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 6.9282 -2.0000 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 0.8660 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 -0.0000 1.0000 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 3.4641 0.0000 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 4.3301 -0.5000 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 0.0000 -0.0000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 14 2 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 18 21 2 3 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000156
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918714
ChEBI
CAS Number

Drug Properties

Molecular Weight	339.16
ALogP	-0.2422
MLogP	2.89
XLogP	4.415
HDA	4
HBD	3
Rotatable Bonds	11
TPSA	85.16
RO5 Violation	0