NPASS drugs

Drug Information

Drug ID:	NPD7460
Drug Name:	SDZ-224-015
Molecular Formula:	C30H35Cl2N3O9
Canonical SMILES:	CCOC(=O)C[C@H](C(=O)COC(=O)c1c(Cl)cccc1Cl)N=C([C@@H](N=C([C@H](C(C)C)N=C(OCc1ccccc1)O)O)C)O
Standard InCHI:	InChI=1S/C30H35Cl2N3O9/c1-5-42-24(37)14-22(23(36)16-43-29(40)25-20(31)12-9-13-21(25)32)34-27(38)18(4)33-28(39)26(17(2)3)35-30(41)44-15-19-10-7-6-8-11-19/h6-13,17-18,22,26H,5,14-16H2,1-4H3,(H,33,39)(H,34,38)(H,35,41)/t18-,22+,26-/m0/s1
Standard InCHIKey:	VMKPCENEHPIWJT-MNDLBQGCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7460

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	122
0.1-0.2	801
0.2-0.3	2741
0.3-0.4	8078
0.4-0.5	9691
0.5-0.6	9099
0.6-0.7	355
0.7-0.8	3
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	0.72	NPC49315
Intermediate Similarity	0.7059	NPC476278
Intermediate Similarity	0.7017	NPC86678
Remote Similarity	0.6989	NPC151030
Remote Similarity	0.6989	NPC269383
Remote Similarity	0.6974	NPC476183
Remote Similarity	0.6966	NPC227778
Remote Similarity	0.6928	NPC476184
Remote Similarity	0.6928	NPC476281
Remote Similarity	0.6903	NPC476241
Remote Similarity	0.6903	NPC476260
Remote Similarity	0.6859	NPC476179
Remote Similarity	0.6859	NPC476125
Remote Similarity	0.6859	NPC47667
Remote Similarity	0.6855	NPC473247
Remote Similarity	0.6813	NPC263507
Remote Similarity	0.6813	NPC271958
Remote Similarity	0.6813	NPC134413
Remote Similarity	0.6813	NPC45112
Remote Similarity	0.6752	NPC4974
Remote Similarity	0.6746	NPC132771
Remote Similarity	0.6688	NPC475691
Remote Similarity	0.6667	NPC306001
Remote Similarity	0.6667	NPC324251
Remote Similarity	0.6667	NPC473400
Remote Similarity	0.6667	NPC275170
Remote Similarity	0.6667	NPC471629
Remote Similarity	0.6667	NPC206211
Remote Similarity	0.6614	NPC471623
Remote Similarity	0.6591	NPC473367
Remote Similarity	0.6584	NPC301857
Remote Similarity	0.6579	NPC471754
Remote Similarity	0.6579	NPC317882
Remote Similarity	0.6571	NPC212699
Remote Similarity	0.6571	NPC207675
Remote Similarity	0.6561	NPC160493
Remote Similarity	0.6556	NPC273814
Remote Similarity	0.6545	NPC67246
Remote Similarity	0.6545	NPC33372
Remote Similarity	0.6541	NPC295664
Remote Similarity	0.6492	NPC473300
Remote Similarity	0.6492	NPC475336
Remote Similarity	0.6492	NPC453583
Remote Similarity	0.648	NPC472375
Remote Similarity	0.6467	NPC216122
Remote Similarity	0.6463	NPC475569
Remote Similarity	0.646	NPC210950
Remote Similarity	0.646	NPC199738
Remote Similarity	0.6452	NPC169328
Remote Similarity	0.6447	NPC472391
Remote Similarity	0.6433	NPC473243
Remote Similarity	0.6433	NPC190663
Remote Similarity	0.6425	NPC476750
Remote Similarity	0.642	NPC148026
Remote Similarity	0.6415	NPC475692
Remote Similarity	0.6415	NPC474283
Remote Similarity	0.6412	NPC182869
Remote Similarity	0.641	NPC310467
Remote Similarity	0.641	NPC181964
Remote Similarity	0.641	NPC208553
Remote Similarity	0.641	NPC471606
Remote Similarity	0.6405	NPC153053
Remote Similarity	0.6402	NPC246913
Remote Similarity	0.6396	NPC472392
Remote Similarity	0.6395	NPC474365
Remote Similarity	0.6395	NPC301943
Remote Similarity	0.6378	NPC473558
Remote Similarity	0.6378	NPC473490
Remote Similarity	0.6364	NPC470392
Remote Similarity	0.6359	NPC321072
Remote Similarity	0.6359	NPC242662
Remote Similarity	0.6359	NPC191193
Remote Similarity	0.6359	NPC215892
Remote Similarity	0.6358	NPC114096
Remote Similarity	0.6358	NPC477737
Remote Similarity	0.6352	NPC26285
Remote Similarity	0.6351	NPC324786
Remote Similarity	0.635	NPC116862
Remote Similarity	0.6341	NPC272946
Remote Similarity	0.6341	NPC471832
Remote Similarity	0.634	NPC161611
Remote Similarity	0.6335	NPC57607
Remote Similarity	0.6331	NPC276652
Remote Similarity	0.6329	NPC477061
Remote Similarity	0.6329	NPC45777
Remote Similarity	0.6325	NPC76453
Remote Similarity	0.6322	NPC205389
Remote Similarity	0.6316	NPC209509
Remote Similarity	0.6316	NPC305912
Remote Similarity	0.6316	NPC1082
Remote Similarity	0.6312	NPC35996
Remote Similarity	0.6309	NPC269457
Remote Similarity	0.6303	NPC469519
Remote Similarity	0.6302	NPC327699
Remote Similarity	0.6301	NPC105717
Remote Similarity	0.63	NPC289383
Remote Similarity	0.6299	NPC474363
Remote Similarity	0.6294	NPC475660
Remote Similarity	0.6292	NPC56635
Remote Similarity	0.6279	NPC153214
Remote Similarity	0.6275	NPC321852
Remote Similarity	0.6275	NPC270699
Remote Similarity	0.6275	NPC82899
Remote Similarity	0.6273	NPC138798
Remote Similarity	0.6273	NPC285394
Remote Similarity	0.6266	NPC204784
Remote Similarity	0.6265	NPC244866
Remote Similarity	0.6264	NPC170668
Remote Similarity	0.6258	NPC471318
Remote Similarity	0.6257	NPC473654
Remote Similarity	0.6257	NPC473497
Remote Similarity	0.625	NPC196246
Remote Similarity	0.625	NPC232583
Remote Similarity	0.625	NPC214067
Remote Similarity	0.625	NPC6570
Remote Similarity	0.625	NPC25484
Remote Similarity	0.625	NPC251854
Remote Similarity	0.625	NPC476749
Remote Similarity	0.625	NPC472247
Remote Similarity	0.625	NPC93084
Remote Similarity	0.625	NPC43755
Remote Similarity	0.623	NPC473502
Remote Similarity	0.6228	NPC477364
Remote Similarity	0.6226	NPC80150
Remote Similarity	0.6221	NPC183540
Remote Similarity	0.622	NPC296712
Remote Similarity	0.6218	NPC197470
Remote Similarity	0.6213	NPC281104
Remote Similarity	0.6209	NPC260818
Remote Similarity	0.6209	NPC476003
Remote Similarity	0.6207	NPC127857
Remote Similarity	0.6205	NPC326966
Remote Similarity	0.6205	NPC475478
Remote Similarity	0.6205	NPC246079
Remote Similarity	0.6203	NPC237420
Remote Similarity	0.6199	NPC139326
Remote Similarity	0.6199	NPC91953
Remote Similarity	0.6199	NPC469360
Remote Similarity	0.6196	NPC476599
Remote Similarity	0.6193	NPC185404
Remote Similarity	0.619	NPC118343
Remote Similarity	0.619	NPC136608
Remote Similarity	0.619	NPC38420
Remote Similarity	0.619	NPC477368
Remote Similarity	0.619	NPC146351
Remote Similarity	0.6185	NPC182475
Remote Similarity	0.6185	NPC82467
Remote Similarity	0.6185	NPC45307
Remote Similarity	0.6184	NPC10251
Remote Similarity	0.6184	NPC17417
Remote Similarity	0.6184	NPC469636
Remote Similarity	0.6182	NPC2596
Remote Similarity	0.6182	NPC478147
Remote Similarity	0.6182	NPC226101
Remote Similarity	0.6182	NPC237182
Remote Similarity	0.6182	NPC325651
Remote Similarity	0.6176	NPC471316
Remote Similarity	0.6173	NPC318067
Remote Similarity	0.6173	NPC472704
Remote Similarity	0.6173	NPC473942
Remote Similarity	0.6169	NPC158282
Remote Similarity	0.6163	NPC475413
Remote Similarity	0.6163	NPC474303
Remote Similarity	0.6163	NPC213567
Remote Similarity	0.6163	NPC242355
Remote Similarity	0.6163	NPC77493
Remote Similarity	0.6159	NPC169913
Remote Similarity	0.6158	NPC161239
Remote Similarity	0.6158	NPC286551
Remote Similarity	0.6158	NPC198455
Remote Similarity	0.6158	NPC125033
Remote Similarity	0.6158	NPC112216
Remote Similarity	0.6158	NPC165260
Remote Similarity	0.6154	NPC232888
Remote Similarity	0.6154	NPC127741
Remote Similarity	0.6154	NPC477893
Remote Similarity	0.6154	NPC265459
Remote Similarity	0.6154	NPC475262
Remote Similarity	0.6154	NPC270364
Remote Similarity	0.6154	NPC290833
Remote Similarity	0.6154	NPC477367
Remote Similarity	0.6149	NPC42211
Remote Similarity	0.6149	NPC135121
Remote Similarity	0.6145	NPC77719
Remote Similarity	0.6145	NPC477100
Remote Similarity	0.6145	NPC477098
Remote Similarity	0.614	NPC469427
Remote Similarity	0.614	NPC263493
Remote Similarity	0.614	NPC269398
Remote Similarity	0.614	NPC197921
Remote Similarity	0.614	NPC469426
Remote Similarity	0.6133	NPC477735
Remote Similarity	0.6131	NPC323379
Remote Similarity	0.6131	NPC327204
Remote Similarity	0.6129	NPC474584
Remote Similarity	0.6129	NPC128368
Remote Similarity	0.6127	NPC201244
Remote Similarity	0.6127	NPC477217
Remote Similarity	0.6127	NPC472546
Remote Similarity	0.6125	NPC478016

Drug Structure

NPD7460 OpenBabel08211712022D 47 48 0 0 1 0 0 0 0 0999 V2000 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 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 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 6.0000 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 -6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 5.5000 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 1.7321 0.0000 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 -8.6603 4.0000 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 -8.6603 -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 1 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 2 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 -2.5981 2.5000 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 -8.6603 1.0000 0.0000 C 0 0 1 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 -7.7942 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 -9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 -6.0622 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 16 23 1 0 0 0 0 16 43 1 0 0 0 0 18 4 1 1 0 0 0 18 27 1 0 0 0 0 18 33 1 0 0 0 0 20 25 2 0 0 0 0 20 31 1 0 0 0 0 21 25 1 0 0 0 0 21 32 1 0 0 0 0 22 14 1 6 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 36 2 0 0 0 0 24 37 2 0 0 0 0 24 42 1 0 0 0 0 25 29 1 0 0 0 0 26 17 1 6 0 0 0 26 28 1 0 0 0 0 26 35 1 0 0 0 0 27 34 2 3 0 0 0 27 38 1 0 0 0 0 28 33 2 3 0 0 0 28 39 1 0 0 0 0 29 40 2 0 0 0 0 29 43 1 0 0 0 0 30 35 2 3 0 0 0 30 41 1 0 0 0 0 30 44 1 0 0 0 0 38 45 1 0 0 0 0 39 46 1 0 0 0 0 41 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014771
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	651.18
ALogP	1.6988
MLogP	3.22
XLogP	5.422
HDA	12
HBD	3
Rotatable Bonds	27
TPSA	176.67
RO5 Violation	3