NPASS drugs

Drug Information

Drug ID:	NPD5087
Drug Name:
Molecular Formula:	C22H25NO4S
Canonical SMILES:	CCCc1cc2c(s1)CN[C@H]1[C@H]2c2cc(OC(=O)C)c(cc2CC1)OC(=O)C
Standard InCHI:	InChI=1S/C22H25NO4S/c1-4-5-15-9-17-21(28-15)11-23-18-7-6-14-8-19(26-12(2)24)20(27-13(3)25)10-16(14)22(17)18/h8-10,18,22-23H,4-7,11H2,1-3H3/t18-,22+/m1/s1
Standard InCHIKey:	KTEBZVJGMARTOQ-GCJKJVERSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5087

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	236
0.1-0.2	1356
0.2-0.3	5477
0.3-0.4	7585
0.4-0.5	7482
0.5-0.6	7835
0.6-0.7	674
0.7-0.8	245
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	0.7771	NPC170503
Intermediate Similarity	0.7771	NPC203784
Intermediate Similarity	0.7771	NPC126519
Intermediate Similarity	0.7765	NPC86144
Intermediate Similarity	0.7765	NPC304659
Intermediate Similarity	0.7735	NPC6152
Intermediate Similarity	0.7654	NPC189470
Intermediate Similarity	0.763	NPC60538
Intermediate Similarity	0.763	NPC207824
Intermediate Similarity	0.7614	NPC80129
Intermediate Similarity	0.7614	NPC187022
Intermediate Similarity	0.7605	NPC253429
Intermediate Similarity	0.7574	NPC474915
Intermediate Similarity	0.7574	NPC328750
Intermediate Similarity	0.7574	NPC188163
Intermediate Similarity	0.7574	NPC213206
Intermediate Similarity	0.7572	NPC475959
Intermediate Similarity	0.7556	NPC475393
Intermediate Similarity	0.7543	NPC76213
Intermediate Similarity	0.7543	NPC277669
Intermediate Similarity	0.7527	NPC204947
Intermediate Similarity	0.7527	NPC57812
Intermediate Similarity	0.7527	NPC474324
Intermediate Similarity	0.7515	NPC314682
Intermediate Similarity	0.7487	NPC258695
Intermediate Similarity	0.7487	NPC470879
Intermediate Similarity	0.7486	NPC475845
Intermediate Similarity	0.7485	NPC136860
Intermediate Similarity	0.7485	NPC476567
Intermediate Similarity	0.7485	NPC128019
Intermediate Similarity	0.7473	NPC35627
Intermediate Similarity	0.7473	NPC476573
Intermediate Similarity	0.7473	NPC81247
Intermediate Similarity	0.7447	NPC476574
Intermediate Similarity	0.7447	NPC477561
Intermediate Similarity	0.7447	NPC155442
Intermediate Similarity	0.7447	NPC474506
Intermediate Similarity	0.7447	NPC312918
Intermediate Similarity	0.7447	NPC32413
Intermediate Similarity	0.7446	NPC26240
Intermediate Similarity	0.7446	NPC152212
Intermediate Similarity	0.7446	NPC474708
Intermediate Similarity	0.7446	NPC69712
Intermediate Similarity	0.7446	NPC477562
Intermediate Similarity	0.7444	NPC232924
Intermediate Similarity	0.7444	NPC160298
Intermediate Similarity	0.7444	NPC477559
Intermediate Similarity	0.7444	NPC306902
Intermediate Similarity	0.7444	NPC266753
Intermediate Similarity	0.7443	NPC326316
Intermediate Similarity	0.7443	NPC81733
Intermediate Similarity	0.7433	NPC23219
Intermediate Similarity	0.7418	NPC302527
Intermediate Similarity	0.7418	NPC167546
Intermediate Similarity	0.7418	NPC16805
Intermediate Similarity	0.7416	NPC99659
Intermediate Similarity	0.7416	NPC325871
Intermediate Similarity	0.7401	NPC210148
Intermediate Similarity	0.7401	NPC233029
Intermediate Similarity	0.7394	NPC267408
Intermediate Similarity	0.7391	NPC241055
Intermediate Similarity	0.738	NPC112575
Intermediate Similarity	0.7377	NPC476432
Intermediate Similarity	0.7377	NPC24264
Intermediate Similarity	0.7374	NPC146288
Intermediate Similarity	0.7371	NPC7467
Intermediate Similarity	0.7371	NPC130941
Intermediate Similarity	0.7368	NPC135772
Intermediate Similarity	0.7366	NPC66341
Intermediate Similarity	0.7366	NPC477020
Intermediate Similarity	0.7366	NPC192135
Intermediate Similarity	0.7365	NPC160692
Intermediate Similarity	0.736	NPC2295
Intermediate Similarity	0.736	NPC477564
Intermediate Similarity	0.7337	NPC247389
Intermediate Similarity	0.7337	NPC210918
Intermediate Similarity	0.7333	NPC476572
Intermediate Similarity	0.733	NPC219162
Intermediate Similarity	0.7326	NPC477558
Intermediate Similarity	0.7326	NPC304675
Intermediate Similarity	0.7322	NPC2770
Intermediate Similarity	0.7322	NPC121275
Intermediate Similarity	0.7322	NPC284183
Intermediate Similarity	0.7322	NPC39103
Intermediate Similarity	0.7322	NPC225774
Intermediate Similarity	0.7322	NPC4138
Intermediate Similarity	0.7318	NPC138487
Intermediate Similarity	0.7318	NPC216459
Intermediate Similarity	0.7318	NPC41178
Intermediate Similarity	0.7316	NPC275132
Intermediate Similarity	0.7314	NPC106295
Intermediate Similarity	0.7314	NPC51957
Intermediate Similarity	0.7314	NPC476144
Intermediate Similarity	0.7314	NPC210437
Intermediate Similarity	0.7314	NPC16107
Intermediate Similarity	0.7312	NPC108434
Intermediate Similarity	0.7312	NPC475215
Intermediate Similarity	0.7302	NPC220961
Intermediate Similarity	0.7299	NPC185838
Intermediate Similarity	0.7293	NPC477080
Intermediate Similarity	0.7292	NPC57036
Intermediate Similarity	0.7287	NPC237044
Intermediate Similarity	0.7283	NPC219341
Intermediate Similarity	0.7278	NPC180756
Intermediate Similarity	0.7278	NPC323443
Intermediate Similarity	0.7278	NPC25084
Intermediate Similarity	0.7278	NPC247639
Intermediate Similarity	0.7273	NPC246587
Intermediate Similarity	0.7273	NPC428
Intermediate Similarity	0.7273	NPC476571
Intermediate Similarity	0.7273	NPC147390
Intermediate Similarity	0.7273	NPC135538
Intermediate Similarity	0.7273	NPC24233
Intermediate Similarity	0.7268	NPC475754
Intermediate Similarity	0.7254	NPC476576
Intermediate Similarity	0.7254	NPC237579
Intermediate Similarity	0.7254	NPC186546
Intermediate Similarity	0.7249	NPC474325
Intermediate Similarity	0.7247	NPC8337
Intermediate Similarity	0.7247	NPC85747
Intermediate Similarity	0.7243	NPC298979
Intermediate Similarity	0.7241	NPC294249
Intermediate Similarity	0.7228	NPC168409
Intermediate Similarity	0.7219	NPC149090
Intermediate Similarity	0.7219	NPC19520
Intermediate Similarity	0.7216	NPC253883
Intermediate Similarity	0.7216	NPC90844
Intermediate Similarity	0.7216	NPC191376
Intermediate Similarity	0.7216	NPC179825
Intermediate Similarity	0.7216	NPC321505
Intermediate Similarity	0.7216	NPC95075
Intermediate Similarity	0.7211	NPC474507
Intermediate Similarity	0.7211	NPC474745
Intermediate Similarity	0.7198	NPC111485
Intermediate Similarity	0.7191	NPC220858
Intermediate Similarity	0.7191	NPC192768
Intermediate Similarity	0.7191	NPC97221
Intermediate Similarity	0.7191	NPC88249
Intermediate Similarity	0.7191	NPC151895
Intermediate Similarity	0.7182	NPC31311
Intermediate Similarity	0.7182	NPC234392
Intermediate Similarity	0.7174	NPC324144
Intermediate Similarity	0.7168	NPC470925
Intermediate Similarity	0.7166	NPC109925
Intermediate Similarity	0.7158	NPC166014
Intermediate Similarity	0.7158	NPC205167
Intermediate Similarity	0.7158	NPC27410
Intermediate Similarity	0.7151	NPC476568
Intermediate Similarity	0.7143	NPC199465
Intermediate Similarity	0.7143	NPC128560
Intermediate Similarity	0.7143	NPC229166
Intermediate Similarity	0.7135	NPC136508
Intermediate Similarity	0.7135	NPC477563
Intermediate Similarity	0.7135	NPC96603
Intermediate Similarity	0.7135	NPC116284
Intermediate Similarity	0.7135	NPC476575
Intermediate Similarity	0.7135	NPC306843
Intermediate Similarity	0.7135	NPC78222
Intermediate Similarity	0.7135	NPC196447
Intermediate Similarity	0.7135	NPC253043
Intermediate Similarity	0.7135	NPC212794
Intermediate Similarity	0.7135	NPC13504
Intermediate Similarity	0.7135	NPC92541
Intermediate Similarity	0.7128	NPC281581
Intermediate Similarity	0.7127	NPC244112
Intermediate Similarity	0.712	NPC243454
Intermediate Similarity	0.712	NPC475479
Intermediate Similarity	0.7119	NPC476151
Intermediate Similarity	0.7107	NPC469816
Intermediate Similarity	0.7107	NPC469815
Intermediate Similarity	0.7105	NPC241704
Intermediate Similarity	0.7105	NPC148709
Intermediate Similarity	0.7105	NPC173416
Intermediate Similarity	0.7105	NPC476577
Intermediate Similarity	0.7102	NPC130926
Intermediate Similarity	0.7098	NPC475981
Intermediate Similarity	0.7098	NPC474746
Intermediate Similarity	0.7095	NPC223125
Intermediate Similarity	0.7088	NPC186063
Intermediate Similarity	0.7083	NPC160193
Intermediate Similarity	0.7083	NPC239584
Intermediate Similarity	0.7076	NPC11147
Intermediate Similarity	0.7068	NPC118633
Intermediate Similarity	0.7068	NPC320223
Intermediate Similarity	0.7068	NPC114364
Intermediate Similarity	0.7068	NPC294790
Intermediate Similarity	0.7068	NPC148693
Intermediate Similarity	0.7065	NPC249274
Intermediate Similarity	0.7065	NPC475780
Intermediate Similarity	0.7059	NPC12053
Intermediate Similarity	0.7059	NPC474931
Intermediate Similarity	0.7059	NPC81218
Intermediate Similarity	0.7059	NPC145832
Intermediate Similarity	0.7059	NPC117188
Intermediate Similarity	0.7059	NPC306555
Intermediate Similarity	0.7059	NPC158376
Intermediate Similarity	0.7059	NPC205421
Intermediate Similarity	0.7056	NPC476579
Intermediate Similarity	0.7056	NPC117717
Intermediate Similarity	0.7043	NPC238530

Drug Structure

NPD5087 OpenBabel08211706322D 29 32 0 0 1 0 0 0 0 0999 V2000 -1.5933 -2.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 -1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -2.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0733 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6092 2.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -3.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 -1.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -2.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 3.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 8 14 2 0 0 0 0 8 19 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 23 1 0 0 0 0 12 24 2 0 0 0 0 12 26 1 0 0 0 0 13 25 2 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 15 28 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 7 1 6 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 16 1 1 0 0 0 23 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016885
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	399.15
ALogP	-0.3686
MLogP	3.22
XLogP	4.233
HDA	3
HBD	1
Rotatable Bonds	9
TPSA	92.87
RO5 Violation	0