NPASS drugs

Drug Information

Drug ID:	NPD7710
Drug Name:
Molecular Formula:	C32H38N4O6S
Canonical SMILES:	COc1ccc2c(c1)C=C1Cn3c2c(C2CCCCC2)c2c3cc(cc2)C(=NS(=O)(=O)N(CCOCCN(C1=O)C)C)O
Standard InCHI:	InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37)
Standard InCHIKey:	UOBYJVFBFSLCTQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7710

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	331
0.1-0.2	1639
0.2-0.3	8017
0.3-0.4	4699
0.4-0.5	11776
0.5-0.6	2840
0.6-0.7	1355
0.7-0.8	233
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	0.7591	NPC469589
Intermediate Similarity	0.7558	NPC295898
Intermediate Similarity	0.7545	NPC82548
Intermediate Similarity	0.7534	NPC472111
Intermediate Similarity	0.7523	NPC475774
Intermediate Similarity	0.7521	NPC272549
Intermediate Similarity	0.7489	NPC132642
Intermediate Similarity	0.7478	NPC24370
Intermediate Similarity	0.7478	NPC319232
Intermediate Similarity	0.7455	NPC478074
Intermediate Similarity	0.7448	NPC208522
Intermediate Similarity	0.7435	NPC473449
Intermediate Similarity	0.7432	NPC174758
Intermediate Similarity	0.7421	NPC53344
Intermediate Similarity	0.7412	NPC128115
Intermediate Similarity	0.7411	NPC264176
Intermediate Similarity	0.7399	NPC471304
Intermediate Similarity	0.7399	NPC470020
Intermediate Similarity	0.7393	NPC49547
Intermediate Similarity	0.7387	NPC470931
Intermediate Similarity	0.7384	NPC474183
Intermediate Similarity	0.7378	NPC149471
Intermediate Similarity	0.7378	NPC271215
Intermediate Similarity	0.7371	NPC118559
Intermediate Similarity	0.7371	NPC304307
Intermediate Similarity	0.7371	NPC74575
Intermediate Similarity	0.7371	NPC124920
Intermediate Similarity	0.7371	NPC34580
Intermediate Similarity	0.7371	NPC473185
Intermediate Similarity	0.7366	NPC67401
Intermediate Similarity	0.7362	NPC284888
Intermediate Similarity	0.7362	NPC323752
Intermediate Similarity	0.7362	NPC329631
Intermediate Similarity	0.7348	NPC280272
Intermediate Similarity	0.7342	NPC193777
Intermediate Similarity	0.7342	NPC285343
Intermediate Similarity	0.7339	NPC476997
Intermediate Similarity	0.7339	NPC274640
Intermediate Similarity	0.7339	NPC100547
Intermediate Similarity	0.7336	NPC472099
Intermediate Similarity	0.7333	NPC94157
Intermediate Similarity	0.7333	NPC472098
Intermediate Similarity	0.7328	NPC470018
Intermediate Similarity	0.7325	NPC303658
Intermediate Similarity	0.7325	NPC204446
Intermediate Similarity	0.7311	NPC82472
Intermediate Similarity	0.7309	NPC287208
Intermediate Similarity	0.7309	NPC475910
Intermediate Similarity	0.7308	NPC476998
Intermediate Similarity	0.7308	NPC95240
Intermediate Similarity	0.7308	NPC322135
Intermediate Similarity	0.7308	NPC476996
Intermediate Similarity	0.7308	NPC223409
Intermediate Similarity	0.7306	NPC329982
Intermediate Similarity	0.7301	NPC74562
Intermediate Similarity	0.7301	NPC151781
Intermediate Similarity	0.7301	NPC316181
Intermediate Similarity	0.7297	NPC474145
Intermediate Similarity	0.7297	NPC475841
Intermediate Similarity	0.7296	NPC157931
Intermediate Similarity	0.7296	NPC261251
Intermediate Similarity	0.7292	NPC473540
Intermediate Similarity	0.7289	NPC208284
Intermediate Similarity	0.7288	NPC220852
Intermediate Similarity	0.7288	NPC323198
Intermediate Similarity	0.7285	NPC223427
Intermediate Similarity	0.728	NPC475816
Intermediate Similarity	0.7277	NPC476999
Intermediate Similarity	0.7277	NPC14288
Intermediate Similarity	0.7277	NPC174672
Intermediate Similarity	0.7276	NPC478080
Intermediate Similarity	0.7269	NPC476995
Intermediate Similarity	0.7265	NPC194740
Intermediate Similarity	0.7265	NPC476994
Intermediate Similarity	0.7261	NPC225279
Intermediate Similarity	0.726	NPC476578
Intermediate Similarity	0.726	NPC4071
Intermediate Similarity	0.726	NPC476582
Intermediate Similarity	0.7257	NPC48353
Intermediate Similarity	0.7257	NPC253675
Intermediate Similarity	0.7257	NPC39370
Intermediate Similarity	0.7257	NPC202605
Intermediate Similarity	0.7257	NPC112206
Intermediate Similarity	0.7253	NPC202503
Intermediate Similarity	0.7253	NPC214142
Intermediate Similarity	0.725	NPC475844
Intermediate Similarity	0.725	NPC477066
Intermediate Similarity	0.7249	NPC100079
Intermediate Similarity	0.7249	NPC23614
Intermediate Similarity	0.7246	NPC473186
Intermediate Similarity	0.7246	NPC321592
Intermediate Similarity	0.7246	NPC54803
Intermediate Similarity	0.7244	NPC188420
Intermediate Similarity	0.7244	NPC290689
Intermediate Similarity	0.7244	NPC199667
Intermediate Similarity	0.724	NPC211813
Intermediate Similarity	0.7237	NPC274982
Intermediate Similarity	0.7227	NPC329747
Intermediate Similarity	0.7227	NPC329793
Intermediate Similarity	0.7225	NPC266931
Intermediate Similarity	0.7225	NPC471080
Intermediate Similarity	0.7225	NPC469592
Intermediate Similarity	0.7222	NPC114335
Intermediate Similarity	0.7222	NPC141915
Intermediate Similarity	0.7222	NPC133140
Intermediate Similarity	0.7222	NPC280964
Intermediate Similarity	0.7222	NPC195268
Intermediate Similarity	0.722	NPC478081
Intermediate Similarity	0.7215	NPC172222
Intermediate Similarity	0.7203	NPC475253
Intermediate Similarity	0.7203	NPC477531
Intermediate Similarity	0.7203	NPC474688
Intermediate Similarity	0.72	NPC473181
Intermediate Similarity	0.7198	NPC118121
Intermediate Similarity	0.7198	NPC144452
Intermediate Similarity	0.7198	NPC469312
Intermediate Similarity	0.7198	NPC41318
Intermediate Similarity	0.7197	NPC184680
Intermediate Similarity	0.7197	NPC470022
Intermediate Similarity	0.7197	NPC28945
Intermediate Similarity	0.7191	NPC471762
Intermediate Similarity	0.7191	NPC311906
Intermediate Similarity	0.7191	NPC252251
Intermediate Similarity	0.7188	NPC313189
Intermediate Similarity	0.7185	NPC33064
Intermediate Similarity	0.7185	NPC245055
Intermediate Similarity	0.7182	NPC128823
Intermediate Similarity	0.7181	NPC473180
Intermediate Similarity	0.7179	NPC214980
Intermediate Similarity	0.7175	NPC118832
Intermediate Similarity	0.7175	NPC329708
Intermediate Similarity	0.7175	NPC165349
Intermediate Similarity	0.7175	NPC264166
Intermediate Similarity	0.7175	NPC274291
Intermediate Similarity	0.7175	NPC16452
Intermediate Similarity	0.7175	NPC36229
Intermediate Similarity	0.7175	NPC47059
Intermediate Similarity	0.7175	NPC476581
Intermediate Similarity	0.7175	NPC164374
Intermediate Similarity	0.7175	NPC137929
Intermediate Similarity	0.7174	NPC469594
Intermediate Similarity	0.7174	NPC96321
Intermediate Similarity	0.7173	NPC475720
Intermediate Similarity	0.7173	NPC474192
Intermediate Similarity	0.7167	NPC470785
Intermediate Similarity	0.7167	NPC470784
Intermediate Similarity	0.7162	NPC74969
Intermediate Similarity	0.7161	NPC209174
Intermediate Similarity	0.7161	NPC326363
Intermediate Similarity	0.7155	NPC470017
Intermediate Similarity	0.7154	NPC137353
Intermediate Similarity	0.7149	NPC11017
Intermediate Similarity	0.7149	NPC234197
Intermediate Similarity	0.7149	NPC257851
Intermediate Similarity	0.7149	NPC478082
Intermediate Similarity	0.7149	NPC477067
Intermediate Similarity	0.7149	NPC477019
Intermediate Similarity	0.7143	NPC304183
Intermediate Similarity	0.7143	NPC211997
Intermediate Similarity	0.7143	NPC17565
Intermediate Similarity	0.7143	NPC46451
Intermediate Similarity	0.713	NPC314552
Intermediate Similarity	0.713	NPC106833
Intermediate Similarity	0.713	NPC469497
Intermediate Similarity	0.713	NPC53144
Intermediate Similarity	0.7125	NPC473183
Intermediate Similarity	0.7125	NPC6786
Intermediate Similarity	0.7123	NPC251090
Intermediate Similarity	0.7118	NPC235076
Intermediate Similarity	0.7112	NPC477533
Intermediate Similarity	0.711	NPC307963
Intermediate Similarity	0.7108	NPC478083
Intermediate Similarity	0.7107	NPC99891
Intermediate Similarity	0.7105	NPC202768
Intermediate Similarity	0.7105	NPC296482
Intermediate Similarity	0.7105	NPC53069
Intermediate Similarity	0.7102	NPC17437
Intermediate Similarity	0.71	NPC473041
Intermediate Similarity	0.71	NPC173080
Intermediate Similarity	0.7095	NPC134586
Intermediate Similarity	0.7094	NPC65277
Intermediate Similarity	0.7094	NPC51388
Intermediate Similarity	0.7091	NPC70956
Intermediate Similarity	0.7091	NPC243834
Intermediate Similarity	0.7089	NPC176127
Intermediate Similarity	0.7085	NPC133609
Intermediate Similarity	0.7083	NPC128751
Intermediate Similarity	0.7083	NPC295228
Intermediate Similarity	0.7082	NPC280799
Intermediate Similarity	0.7078	NPC72905
Intermediate Similarity	0.7075	NPC132385
Intermediate Similarity	0.7074	NPC236668
Intermediate Similarity	0.7073	NPC270515
Intermediate Similarity	0.7071	NPC96584
Intermediate Similarity	0.7071	NPC141053
Intermediate Similarity	0.7071	NPC255800
Intermediate Similarity	0.7069	NPC473179
Intermediate Similarity	0.7067	NPC472286
Intermediate Similarity	0.7067	NPC472287
Intermediate Similarity	0.7066	NPC41501

Drug Structure

NPD7710 OpenBabel08211712032D 44 49 0 0 0 0 0 0 0 0999 V2000 0.8026 4.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 -0.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 -1.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5068 0.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8376 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1977 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8595 0.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2196 2.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -0.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2177 3.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8562 1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 3.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 1.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2148 2.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0971 0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5505 1.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0971 -0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7154 2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 3.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5421 0.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 1.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 1.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5723 1.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1656 2.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6454 3.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 -0.2901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 3.8404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 0.5016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 2.3524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5122 -1.3272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 4.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 -0.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 -0.9982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 -0.1412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 2.5887 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 0.7091 -1.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 41 1 0 0 0 0 4 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 21 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 27 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 42 1 0 0 0 0 16 42 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 23 1 0 0 0 0 18 25 2 0 0 0 0 19 22 2 0 0 0 0 19 28 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 29 1 0 0 0 0 22 31 1 0 0 0 0 23 26 2 0 0 0 0 24 32 1 0 0 0 0 25 41 1 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 36 1 0 0 0 0 29 30 2 0 0 0 0 30 36 1 0 0 0 0 31 33 2 3 0 0 0 31 37 1 0 0 0 0 32 34 1 0 0 0 0 32 38 2 0 0 0 0 33 43 1 0 0 0 0 35 43 1 0 0 0 0 37 44 1 0 0 0 0 39 43 2 0 0 0 0 40 43 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008456
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44556044
ChEBI
CAS Number

Drug Properties

Molecular Weight	606.25
ALogP	-2.6159
MLogP	3.77
XLogP	4.728
HDA	9
HBD	1
Rotatable Bonds	6
TPSA	122.05
RO5 Violation	0