NPASS drugs

Drug Information

Drug ID:	NPD7595
Drug Name:	L-786392
Molecular Formula:	C31H37N5O7S
Canonical SMILES:	OC(=N)C[N+]12CC[N+](CC1)(CC2)CCc1ccc2c3c1cccc3N(S2(=O)=O)CC1=C(C(=O)[O-])N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C
Standard InCHI:	InChI=1S/C31H37N5O7S/c1-18-22(29(31(40)41)34-28(18)26(19(2)37)30(34)39)16-33-23-5-3-4-21-20(6-7-24(27(21)23)44(33,42)43)8-9-35-10-13-36(14-11-35,15-12-35)17-25(32)38/h3-7,18-19,26,28,37H,8-17H2,1-2H3,(H-2,32,38,40,41)/p+1/t18-,19+,26+,28+,35?,36?/m0/s1
Standard InCHIKey:	OZZUXSWGWLPEBF-LXMDPDJXSA-O
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7595

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	200
0.1-0.2	1169
0.2-0.3	5459
0.3-0.4	17339
0.4-0.5	4620
0.5-0.6	1912
0.6-0.7	191
0.7-0.8	0
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
Remote Similarity	0.6649	NPC470301
Remote Similarity	0.6562	NPC471950
Remote Similarity	0.6562	NPC471945
Remote Similarity	0.6533	NPC471946
Remote Similarity	0.6533	NPC471951
Remote Similarity	0.6532	NPC477179
Remote Similarity	0.6512	NPC128582
Remote Similarity	0.6502	NPC477178
Remote Similarity	0.6502	NPC477180
Remote Similarity	0.6502	NPC477181
Remote Similarity	0.6502	NPC254850
Remote Similarity	0.6489	NPC475259
Remote Similarity	0.6489	NPC470491
Remote Similarity	0.6488	NPC472115
Remote Similarity	0.6488	NPC472114
Remote Similarity	0.6473	NPC470490
Remote Similarity	0.6473	NPC477174
Remote Similarity	0.6473	NPC477173
Remote Similarity	0.6471	NPC189116
Remote Similarity	0.6444	NPC470488
Remote Similarity	0.6436	NPC104345
Remote Similarity	0.6432	NPC191817
Remote Similarity	0.6432	NPC475359
Remote Similarity	0.6425	NPC472118
Remote Similarity	0.6419	NPC471741
Remote Similarity	0.6381	NPC476441
Remote Similarity	0.6368	NPC286994
Remote Similarity	0.6364	NPC251212
Remote Similarity	0.6364	NPC139085
Remote Similarity	0.6364	NPC214626
Remote Similarity	0.6359	NPC472106
Remote Similarity	0.6356	NPC329833
Remote Similarity	0.635	NPC154602
Remote Similarity	0.6341	NPC472120
Remote Similarity	0.6341	NPC472101
Remote Similarity	0.6335	NPC472541
Remote Similarity	0.6335	NPC472542
Remote Similarity	0.6323	NPC49196
Remote Similarity	0.6323	NPC249150
Remote Similarity	0.6323	NPC195461
Remote Similarity	0.6323	NPC81654
Remote Similarity	0.6323	NPC79129
Remote Similarity	0.6323	NPC313985
Remote Similarity	0.6314	NPC476817
Remote Similarity	0.6306	NPC50503
Remote Similarity	0.6293	NPC472102
Remote Similarity	0.6293	NPC474058
Remote Similarity	0.6293	NPC309531
Remote Similarity	0.629	NPC472540
Remote Similarity	0.629	NPC470787
Remote Similarity	0.629	NPC472539
Remote Similarity	0.6279	NPC470003
Remote Similarity	0.6262	NPC472117
Remote Similarity	0.625	NPC259626
Remote Similarity	0.6244	NPC99043
Remote Similarity	0.6244	NPC218594
Remote Similarity	0.6244	NPC475094
Remote Similarity	0.6244	NPC221687
Remote Similarity	0.6228	NPC472538
Remote Similarity	0.6221	NPC473615
Remote Similarity	0.6214	NPC225319
Remote Similarity	0.6211	NPC470489
Remote Similarity	0.621	NPC105055
Remote Similarity	0.621	NPC22689
Remote Similarity	0.6209	NPC96901
Remote Similarity	0.6209	NPC476425
Remote Similarity	0.6204	NPC2933
Remote Similarity	0.6202	NPC471124
Remote Similarity	0.62	NPC254798
Remote Similarity	0.6193	NPC229484
Remote Similarity	0.6188	NPC162440
Remote Similarity	0.6188	NPC66936
Remote Similarity	0.6188	NPC243756
Remote Similarity	0.6186	NPC476428
Remote Similarity	0.6184	NPC476231
Remote Similarity	0.6184	NPC225400
Remote Similarity	0.6176	NPC473297
Remote Similarity	0.6175	NPC322621
Remote Similarity	0.6175	NPC52262
Remote Similarity	0.6175	NPC307396
Remote Similarity	0.617	NPC281049
Remote Similarity	0.6165	NPC36495
Remote Similarity	0.6164	NPC292675
Remote Similarity	0.6164	NPC175474
Remote Similarity	0.6161	NPC52557
Remote Similarity	0.6158	NPC285381
Remote Similarity	0.6157	NPC471155
Remote Similarity	0.6157	NPC475969
Remote Similarity	0.6157	NPC475859
Remote Similarity	0.6157	NPC256288
Remote Similarity	0.6157	NPC470786
Remote Similarity	0.615	NPC300183
Remote Similarity	0.6142	NPC186284
Remote Similarity	0.6142	NPC22082
Remote Similarity	0.614	NPC166169
Remote Similarity	0.6132	NPC285622
Remote Similarity	0.613	NPC270241
Remote Similarity	0.6128	NPC471197
Remote Similarity	0.6127	NPC478076
Remote Similarity	0.6124	NPC52059
Remote Similarity	0.6124	NPC470069
Remote Similarity	0.6121	NPC28848
Remote Similarity	0.6121	NPC260075
Remote Similarity	0.6121	NPC14325
Remote Similarity	0.6119	NPC472323
Remote Similarity	0.6119	NPC212799
Remote Similarity	0.6117	NPC222029
Remote Similarity	0.6116	NPC477175
Remote Similarity	0.6116	NPC470730
Remote Similarity	0.6116	NPC90967
Remote Similarity	0.6109	NPC129909
Remote Similarity	0.6106	NPC282339
Remote Similarity	0.6106	NPC99632
Remote Similarity	0.6103	NPC470548
Remote Similarity	0.6102	NPC471198
Remote Similarity	0.61	NPC476491
Remote Similarity	0.6096	NPC295548
Remote Similarity	0.6095	NPC182131
Remote Similarity	0.6094	NPC75634
Remote Similarity	0.6091	NPC284706
Remote Similarity	0.6087	NPC471122
Remote Similarity	0.6085	NPC470731
Remote Similarity	0.6083	NPC477159
Remote Similarity	0.6079	NPC475506
Remote Similarity	0.6079	NPC471512
Remote Similarity	0.6075	NPC264482
Remote Similarity	0.6075	NPC203202
Remote Similarity	0.6074	NPC33949
Remote Similarity	0.6071	NPC97100
Remote Similarity	0.6071	NPC473375
Remote Similarity	0.6067	NPC155444
Remote Similarity	0.6066	NPC165743
Remote Similarity	0.6066	NPC475248
Remote Similarity	0.6066	NPC63047
Remote Similarity	0.6063	NPC471196
Remote Similarity	0.6063	NPC473298
Remote Similarity	0.6063	NPC471195
Remote Similarity	0.6062	NPC192674
Remote Similarity	0.6059	NPC15384
Remote Similarity	0.6059	NPC244425
Remote Similarity	0.6058	NPC68650
Remote Similarity	0.6058	NPC248117
Remote Similarity	0.6055	NPC97584
Remote Similarity	0.6053	NPC471436
Remote Similarity	0.6053	NPC155143
Remote Similarity	0.6044	NPC475559
Remote Similarity	0.6039	NPC153694
Remote Similarity	0.6039	NPC113946
Remote Similarity	0.6039	NPC211525
Remote Similarity	0.6038	NPC469915
Remote Similarity	0.6036	NPC117244
Remote Similarity	0.6036	NPC473763
Remote Similarity	0.6035	NPC475489
Remote Similarity	0.6034	NPC477548
Remote Similarity	0.6034	NPC478158
Remote Similarity	0.6029	NPC471053
Remote Similarity	0.6029	NPC286551
Remote Similarity	0.6029	NPC471052
Remote Similarity	0.6029	NPC471051
Remote Similarity	0.6028	NPC13367
Remote Similarity	0.6028	NPC477462
Remote Similarity	0.6025	NPC14288
Remote Similarity	0.6019	NPC6974
Remote Similarity	0.6019	NPC321211
Remote Similarity	0.6017	NPC19170
Remote Similarity	0.6017	NPC478075
Remote Similarity	0.601	NPC193410
Remote Similarity	0.601	NPC148468
Remote Similarity	0.601	NPC243673
Remote Similarity	0.601	NPC63210
Remote Similarity	0.601	NPC109787
Remote Similarity	0.601	NPC310403
Remote Similarity	0.601	NPC97380
Remote Similarity	0.601	NPC263709
Remote Similarity	0.6009	NPC470317
Remote Similarity	0.6009	NPC143533
Remote Similarity	0.6008	NPC191382
Remote Similarity	0.6008	NPC475609
Remote Similarity	0.6008	NPC56109
Remote Similarity	0.6	NPC471663
Remote Similarity	0.6	NPC312942
Remote Similarity	0.6	NPC327095
Remote Similarity	0.6	NPC311858
Remote Similarity	0.6	NPC478077
Remote Similarity	0.6	NPC282092
Remote Similarity	0.6	NPC328270
Remote Similarity	0.6	NPC122106
Remote Similarity	0.6	NPC94752
Remote Similarity	0.6	NPC245916
Remote Similarity	0.6	NPC472116
Remote Similarity	0.6	NPC209509
Remote Similarity	0.5992	NPC478028
Remote Similarity	0.5992	NPC214142
Remote Similarity	0.5991	NPC15840
Remote Similarity	0.5991	NPC223595
Remote Similarity	0.5991	NPC106118
Remote Similarity	0.5991	NPC167724
Remote Similarity	0.5991	NPC11149
Remote Similarity	0.5991	NPC313293
Remote Similarity	0.5991	NPC224970

Drug Structure

NPD7595 OpenBabel08211712022D 47 53 0 0 1 0 0 0 0 0999 V2000 -0.5427 1.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 4.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7497 1.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 1.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2167 -1.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4064 -1.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9428 -2.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6663 -3.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7441 -2.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -2.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -3.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7451 -2.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -2.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 1.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 -3.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 2.4251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7766 4.8897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7743 -1.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 -0.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2295 2.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 -4.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 4.3897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6605 -0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 3.4238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8588 2.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 4.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 -4.7849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 0.3937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3142 3.6826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 -3.1512 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 -0.2067 -3.0615 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 -0.7766 5.8897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 -5.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 5.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 3.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 1.9006 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9363 -0.5416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 -1.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 -0.5939 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9479 -5.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 6.3897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 -6.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 21 1 0 0 0 0 5 23 2 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 36 1 0 0 0 0 15 36 1 0 0 0 0 16 22 1 0 0 0 0 16 33 1 0 0 0 0 17 25 1 0 0 0 0 17 36 1 0 0 0 0 18 1 1 6 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 2 1 1 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 21 27 1 0 0 0 0 22 29 2 0 0 0 0 23 27 1 0 0 0 0 23 33 1 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 32 2 0 0 0 0 25 38 1 0 0 0 0 26 19 1 1 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 28 34 1 6 0 0 0 29 31 1 0 0 0 0 29 34 1 0 0 0 0 30 34 1 0 0 0 0 30 39 2 0 0 0 0 31 40 2 0 0 0 0 31 41 1 0 0 0 0 32 45 1 0 0 0 0 33 44 1 0 0 0 0 37 46 1 0 0 0 0 38 47 1 0 0 0 0 42 44 2 0 0 0 0 43 44 2 0 0 0 0 M CHG 3 35 1 36 1 41 -1 M END $$$$

External Identifiers

TTD	DIB014314
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	624.25
ALogP	-6.0074
MLogP	3.44
XLogP	-0.275
HDA	10
HBD	3
Rotatable Bonds	14
TPSA	170.51
RO5 Violation	0