NPASS drugs

Drug Information

Drug ID:	NPD5429
Drug Name:	WY-50295-tromethamine
Molecular Formula:	C23H19NO3
Canonical SMILES:	OC(=O)[C@H](c1ccc2c(c1)ccc(c2)OCc1ccc2c(n1)cccc2)C
Standard InCHI:	InChI=1S/C23H19NO3/c1-15(23(25)26)17-6-7-19-13-21(11-9-18(19)12-17)27-14-20-10-8-16-4-2-3-5-22(16)24-20/h2-13,15H,14H2,1H3,(H,25,26)/t15-/m0/s1
Standard InCHIKey:	QWFAMXAVDCZEBZ-HNNXBMFYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5429

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	258
0.1-0.2	1318
0.2-0.3	4475
0.3-0.4	7965
0.4-0.5	5437
0.5-0.6	9785
0.6-0.7	1358
0.7-0.8	288
0.8-0.85	6
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	0.8103	NPC114335
Intermediate Similarity	0.8103	NPC280964
Intermediate Similarity	0.8103	NPC141915
Intermediate Similarity	0.802	NPC164374
Intermediate Similarity	0.802	NPC137929
Intermediate Similarity	0.8	NPC470020
Intermediate Similarity	0.7937	NPC312872
Intermediate Similarity	0.7917	NPC474688
Intermediate Similarity	0.7902	NPC470931
Intermediate Similarity	0.7879	NPC230403
Intermediate Similarity	0.7873	NPC475844
Intermediate Similarity	0.784	NPC144452
Intermediate Similarity	0.7824	NPC274640
Intermediate Similarity	0.7789	NPC475190
Intermediate Similarity	0.7763	NPC329631
Intermediate Similarity	0.7754	NPC118511
Intermediate Similarity	0.7746	NPC225279
Intermediate Similarity	0.7736	NPC184408
Intermediate Similarity	0.7734	NPC11017
Intermediate Similarity	0.7731	NPC470018
Intermediate Similarity	0.773	NPC26850
Intermediate Similarity	0.7729	NPC470280
Intermediate Similarity	0.7717	NPC49547
Intermediate Similarity	0.771	NPC280799
Intermediate Similarity	0.7696	NPC74575
Intermediate Similarity	0.7689	NPC208522
Intermediate Similarity	0.7685	NPC473449
Intermediate Similarity	0.7671	NPC474701
Intermediate Similarity	0.7668	NPC283152
Intermediate Similarity	0.7665	NPC194040
Intermediate Similarity	0.7665	NPC204385
Intermediate Similarity	0.7656	NPC199667
Intermediate Similarity	0.7653	NPC320394
Intermediate Similarity	0.7641	NPC206201
Intermediate Similarity	0.7639	NPC51388
Intermediate Similarity	0.7633	NPC304183
Intermediate Similarity	0.763	NPC39500
Intermediate Similarity	0.7619	NPC87413
Intermediate Similarity	0.761	NPC267423
Intermediate Similarity	0.7608	NPC473181
Intermediate Similarity	0.7596	NPC193238
Intermediate Similarity	0.7583	NPC472098
Intermediate Similarity	0.7583	NPC473180
Intermediate Similarity	0.7583	NPC38237
Intermediate Similarity	0.7568	NPC26872
Intermediate Similarity	0.7548	NPC300156
Intermediate Similarity	0.7538	NPC66083
Intermediate Similarity	0.7536	NPC187501
Intermediate Similarity	0.7526	NPC84347
Intermediate Similarity	0.7525	NPC42591
Intermediate Similarity	0.7524	NPC470586
Intermediate Similarity	0.7512	NPC280714
Intermediate Similarity	0.7512	NPC4687
Intermediate Similarity	0.7512	NPC128823
Intermediate Similarity	0.7488	NPC96321
Intermediate Similarity	0.7488	NPC473041
Intermediate Similarity	0.7468	NPC472589
Intermediate Similarity	0.7457	NPC472588
Intermediate Similarity	0.7455	NPC470017
Intermediate Similarity	0.7454	NPC208084
Intermediate Similarity	0.7454	NPC473179
Intermediate Similarity	0.7452	NPC223427
Intermediate Similarity	0.7443	NPC179287
Intermediate Similarity	0.7436	NPC288943
Intermediate Similarity	0.7432	NPC476999
Intermediate Similarity	0.7431	NPC216612
Intermediate Similarity	0.7431	NPC210434
Intermediate Similarity	0.743	NPC118228
Intermediate Similarity	0.7429	NPC321428
Intermediate Similarity	0.7426	NPC469390
Intermediate Similarity	0.7422	NPC470022
Intermediate Similarity	0.7422	NPC6786
Intermediate Similarity	0.7422	NPC476995
Intermediate Similarity	0.7419	NPC472099
Intermediate Similarity	0.7419	NPC469439
Intermediate Similarity	0.7418	NPC264176
Intermediate Similarity	0.7418	NPC48353
Intermediate Similarity	0.7416	NPC118832
Intermediate Similarity	0.7416	NPC47059
Intermediate Similarity	0.7416	NPC470930
Intermediate Similarity	0.7416	NPC165349
Intermediate Similarity	0.7416	NPC329708
Intermediate Similarity	0.7416	NPC264166
Intermediate Similarity	0.7416	NPC274291
Intermediate Similarity	0.7413	NPC242928
Intermediate Similarity	0.7411	NPC478032
Intermediate Similarity	0.7409	NPC200888
Intermediate Similarity	0.7407	NPC204446
Intermediate Similarity	0.7406	NPC471304
Intermediate Similarity	0.7406	NPC188420
Intermediate Similarity	0.7404	NPC291535
Intermediate Similarity	0.7404	NPC475112
Intermediate Similarity	0.7404	NPC475085
Intermediate Similarity	0.7399	NPC474192
Intermediate Similarity	0.7399	NPC473186
Intermediate Similarity	0.7399	NPC475720
Intermediate Similarity	0.7393	NPC39679
Intermediate Similarity	0.7385	NPC198503
Intermediate Similarity	0.7383	NPC149471
Intermediate Similarity	0.7383	NPC271215
Intermediate Similarity	0.7381	NPC476106
Intermediate Similarity	0.7381	NPC45190
Intermediate Similarity	0.7379	NPC72211
Intermediate Similarity	0.7374	NPC474798
Intermediate Similarity	0.7368	NPC317572
Intermediate Similarity	0.7368	NPC469440
Intermediate Similarity	0.7368	NPC162484
Intermediate Similarity	0.7361	NPC293151
Intermediate Similarity	0.7358	NPC209769
Intermediate Similarity	0.7358	NPC201697
Intermediate Similarity	0.7346	NPC193777
Intermediate Similarity	0.7346	NPC249583
Intermediate Similarity	0.7342	NPC476997
Intermediate Similarity	0.7339	NPC132642
Intermediate Similarity	0.7339	NPC150239
Intermediate Similarity	0.7339	NPC174760
Intermediate Similarity	0.7333	NPC39370
Intermediate Similarity	0.733	NPC70956
Intermediate Similarity	0.733	NPC243834
Intermediate Similarity	0.7327	NPC174576
Intermediate Similarity	0.7313	NPC61350
Intermediate Similarity	0.7309	NPC24019
Intermediate Similarity	0.7309	NPC476998
Intermediate Similarity	0.7309	NPC476996
Intermediate Similarity	0.7304	NPC195268
Intermediate Similarity	0.7304	NPC133140
Intermediate Similarity	0.7302	NPC236668
Intermediate Similarity	0.73	NPC62069
Intermediate Similarity	0.7299	NPC472111
Intermediate Similarity	0.7296	NPC67401
Intermediate Similarity	0.7291	NPC144381
Intermediate Similarity	0.729	NPC220337
Intermediate Similarity	0.7289	NPC473105
Intermediate Similarity	0.7286	NPC475774
Intermediate Similarity	0.7282	NPC70259
Intermediate Similarity	0.7281	NPC169402
Intermediate Similarity	0.7273	NPC118121
Intermediate Similarity	0.7269	NPC116238
Intermediate Similarity	0.7269	NPC146976
Intermediate Similarity	0.7269	NPC235076
Intermediate Similarity	0.7265	NPC476994
Intermediate Similarity	0.7265	NPC252251
Intermediate Similarity	0.726	NPC4071
Intermediate Similarity	0.726	NPC476578
Intermediate Similarity	0.726	NPC476582
Intermediate Similarity	0.7257	NPC129897
Intermediate Similarity	0.7256	NPC94157
Intermediate Similarity	0.7256	NPC251160
Intermediate Similarity	0.7252	NPC202503
Intermediate Similarity	0.7249	NPC477066
Intermediate Similarity	0.7248	NPC100079
Intermediate Similarity	0.7248	NPC23614
Intermediate Similarity	0.7248	NPC247803
Intermediate Similarity	0.7243	NPC290689
Intermediate Similarity	0.724	NPC177404
Intermediate Similarity	0.724	NPC322482
Intermediate Similarity	0.7235	NPC330009
Intermediate Similarity	0.7235	NPC469928
Intermediate Similarity	0.7233	NPC181502
Intermediate Similarity	0.7233	NPC85066
Intermediate Similarity	0.7233	NPC43787
Intermediate Similarity	0.7233	NPC205934
Intermediate Similarity	0.7232	NPC278525
Intermediate Similarity	0.7225	NPC234197
Intermediate Similarity	0.7225	NPC473187
Intermediate Similarity	0.7222	NPC476287
Intermediate Similarity	0.7222	NPC324361
Intermediate Similarity	0.722	NPC227824
Intermediate Similarity	0.722	NPC473185
Intermediate Similarity	0.7217	NPC478081
Intermediate Similarity	0.7212	NPC22481
Intermediate Similarity	0.7212	NPC473182
Intermediate Similarity	0.721	NPC270515
Intermediate Similarity	0.7209	NPC208284
Intermediate Similarity	0.7208	NPC303225
Intermediate Similarity	0.7208	NPC132385
Intermediate Similarity	0.7207	NPC21638
Intermediate Similarity	0.7205	NPC475816
Intermediate Similarity	0.7203	NPC478080
Intermediate Similarity	0.72	NPC477531
Intermediate Similarity	0.719	NPC476044
Intermediate Similarity	0.7189	NPC16066
Intermediate Similarity	0.7188	NPC322644
Intermediate Similarity	0.7186	NPC472168
Intermediate Similarity	0.7184	NPC79293
Intermediate Similarity	0.7184	NPC279401
Intermediate Similarity	0.7176	NPC310211
Intermediate Similarity	0.7176	NPC308137
Intermediate Similarity	0.7176	NPC474428
Intermediate Similarity	0.7176	NPC202605
Intermediate Similarity	0.7176	NPC112206
Intermediate Similarity	0.7174	NPC210296
Intermediate Similarity	0.7173	NPC318068
Intermediate Similarity	0.717	NPC36229
Intermediate Similarity	0.717	NPC16452
Intermediate Similarity	0.717	NPC476581
Intermediate Similarity	0.7169	NPC46561
Intermediate Similarity	0.7169	NPC131885
Intermediate Similarity	0.7163	NPC219664
Intermediate Similarity	0.7163	NPC269367

Drug Structure

NPD5429 OpenBabel08211708292D 28 31 0 0 1 0 0 0 0 0999 V2000 -6.9282 -4.0000 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 1.7321 2.0000 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 0.8660 1.5000 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 -5.1962 -1.0000 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 -3.4641 -3.0000 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 -2.5981 -2.5000 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 -3.4641 -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 -6.9282 -3.0000 0.0000 C 0 0 1 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 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 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 -0.0000 -1.0000 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 0.8660 0.5000 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 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 16 2 0 0 0 0 5 22 2 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 14 27 1 0 0 0 0 15 1 1 6 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 22 1 0 0 0 0 18 19 1 0 0 0 0 20 24 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004285
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	357.14
ALogP	-0.0875
MLogP	3.55
XLogP	6.642
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	59.42
RO5 Violation	1