NPASS drugs

Drug Information

Drug ID:	NPD7029
Drug Name:	ICE inhibitors, Sanofi Winthrop
Molecular Formula:	C28H31Cl2N3O9
Canonical SMILES:	OC(=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/C28H31Cl2N3O9/c1-15(2)24(33-28(40)42-13-17-8-5-4-6-9-17)26(38)31-16(3)25(37)32-20(12-22(35)36)21(34)14-41-27(39)23-18(29)10-7-11-19(23)30/h4-11,15-16,20,24H,12-14H2,1-3H3,(H,31,38)(H,32,37)(H,33,40)(H,35,36)/t16-,20-,24-/m0/s1
Standard InCHIKey:	DFQKZFFVISYVDA-YFBXQHAESA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7029

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	124
0.1-0.2	791
0.2-0.3	2855
0.3-0.4	8286
0.4-0.5	9360
0.5-0.6	9148
0.6-0.7	325
0.7-0.8	1
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	0.7143	NPC49315
Remote Similarity	0.6993	NPC476278
Remote Similarity	0.6961	NPC86678
Remote Similarity	0.6932	NPC269383
Remote Similarity	0.6932	NPC151030
Remote Similarity	0.691	NPC227778
Remote Similarity	0.6908	NPC476183
Remote Similarity	0.6899	NPC473247
Remote Similarity	0.6863	NPC476281
Remote Similarity	0.6863	NPC476184
Remote Similarity	0.6839	NPC476241
Remote Similarity	0.6839	NPC476260
Remote Similarity	0.6795	NPC476179
Remote Similarity	0.6795	NPC4974
Remote Similarity	0.6795	NPC476125
Remote Similarity	0.6795	NPC47667
Remote Similarity	0.6758	NPC134413
Remote Similarity	0.6758	NPC271958
Remote Similarity	0.6758	NPC263507
Remote Similarity	0.6758	NPC45112
Remote Similarity	0.6731	NPC475691
Remote Similarity	0.6686	NPC132771
Remote Similarity	0.6625	NPC301857
Remote Similarity	0.6614	NPC473400
Remote Similarity	0.6614	NPC324251
Remote Similarity	0.6614	NPC471629
Remote Similarity	0.6614	NPC206211
Remote Similarity	0.6614	NPC275170
Remote Similarity	0.6614	NPC306001
Remote Similarity	0.6582	NPC295664
Remote Similarity	0.6561	NPC471623
Remote Similarity	0.6534	NPC473367
Remote Similarity	0.6526	NPC317882
Remote Similarity	0.6526	NPC471754
Remote Similarity	0.6514	NPC207675
Remote Similarity	0.6514	NPC212699
Remote Similarity	0.651	NPC216122
Remote Similarity	0.65	NPC210950
Remote Similarity	0.65	NPC199738
Remote Similarity	0.6497	NPC160493
Remote Similarity	0.6492	NPC67246
Remote Similarity	0.6492	NPC33372
Remote Similarity	0.649	NPC273814
Remote Similarity	0.6456	NPC474283
Remote Similarity	0.6456	NPC475692
Remote Similarity	0.6447	NPC153053
Remote Similarity	0.644	NPC475336
Remote Similarity	0.644	NPC453583
Remote Similarity	0.644	NPC473300
Remote Similarity	0.6438	NPC301943
Remote Similarity	0.6438	NPC474365
Remote Similarity	0.6429	NPC472375
Remote Similarity	0.6402	NPC470392
Remote Similarity	0.6402	NPC475569
Remote Similarity	0.6398	NPC114096
Remote Similarity	0.6396	NPC472391
Remote Similarity	0.6395	NPC324786
Remote Similarity	0.6395	NPC477737
Remote Similarity	0.6392	NPC26285
Remote Similarity	0.6387	NPC169328
Remote Similarity	0.6382	NPC161611
Remote Similarity	0.6369	NPC476750
Remote Similarity	0.6369	NPC473243
Remote Similarity	0.6369	NPC190663
Remote Similarity	0.6364	NPC76453
Remote Similarity	0.6359	NPC208553
Remote Similarity	0.6359	NPC181964
Remote Similarity	0.6359	NPC471606
Remote Similarity	0.6358	NPC148026
Remote Similarity	0.6353	NPC182869
Remote Similarity	0.6352	NPC35996
Remote Similarity	0.6351	NPC269457
Remote Similarity	0.6346	NPC310467
Remote Similarity	0.6345	NPC472392
Remote Similarity	0.6341	NPC246913
Remote Similarity	0.6341	NPC469519
Remote Similarity	0.634	NPC474363
Remote Similarity	0.6327	NPC473490
Remote Similarity	0.6327	NPC473558
Remote Similarity	0.6316	NPC321852
Remote Similarity	0.6312	NPC285394
Remote Similarity	0.6308	NPC191193
Remote Similarity	0.6308	NPC242662
Remote Similarity	0.6308	NPC321072
Remote Similarity	0.6308	NPC215892
Remote Similarity	0.6306	NPC204784
Remote Similarity	0.63	NPC116862
Remote Similarity	0.6291	NPC196246
Remote Similarity	0.6291	NPC214067
Remote Similarity	0.628	NPC272946
Remote Similarity	0.628	NPC471832
Remote Similarity	0.6273	NPC57607
Remote Similarity	0.6272	NPC276652
Remote Similarity	0.6266	NPC45777
Remote Similarity	0.6266	NPC477061
Remote Similarity	0.6266	NPC80150
Remote Similarity	0.6264	NPC205389
Remote Similarity	0.6258	NPC197470
Remote Similarity	0.6257	NPC209509
Remote Similarity	0.625	NPC289383
Remote Similarity	0.625	NPC1082
Remote Similarity	0.625	NPC260818
Remote Similarity	0.625	NPC305912
Remote Similarity	0.625	NPC327699
Remote Similarity	0.625	NPC281104
Remote Similarity	0.625	NPC476003
Remote Similarity	0.6243	NPC105717
Remote Similarity	0.6236	NPC56635
Remote Similarity	0.6235	NPC475660
Remote Similarity	0.6233	NPC118343
Remote Similarity	0.6233	NPC146351
Remote Similarity	0.6229	NPC185404
Remote Similarity	0.6225	NPC10251
Remote Similarity	0.6225	NPC17417
Remote Similarity	0.6221	NPC182475
Remote Similarity	0.6221	NPC153214
Remote Similarity	0.622	NPC325651
Remote Similarity	0.622	NPC2596
Remote Similarity	0.622	NPC478147
Remote Similarity	0.6213	NPC471316
Remote Similarity	0.6211	NPC138798
Remote Similarity	0.6211	NPC473942
Remote Similarity	0.6211	NPC472704
Remote Similarity	0.6209	NPC158282
Remote Similarity	0.6209	NPC270699
Remote Similarity	0.6209	NPC82899
Remote Similarity	0.6207	NPC170668
Remote Similarity	0.6205	NPC244866
Remote Similarity	0.6199	NPC77493
Remote Similarity	0.6199	NPC473497
Remote Similarity	0.6199	NPC213567
Remote Similarity	0.6199	NPC473654
Remote Similarity	0.6196	NPC476749
Remote Similarity	0.6194	NPC471318
Remote Similarity	0.6193	NPC25484
Remote Similarity	0.6193	NPC232583
Remote Similarity	0.619	NPC43755
Remote Similarity	0.619	NPC42211
Remote Similarity	0.619	NPC6570
Remote Similarity	0.619	NPC472247
Remote Similarity	0.6184	NPC251854
Remote Similarity	0.6184	NPC93084
Remote Similarity	0.6175	NPC473502
Remote Similarity	0.6169	NPC128368
Remote Similarity	0.6168	NPC327204
Remote Similarity	0.6168	NPC323379
Remote Similarity	0.6168	NPC477364
Remote Similarity	0.6164	NPC78701
Remote Similarity	0.6164	NPC225060
Remote Similarity	0.6164	NPC35448
Remote Similarity	0.6163	NPC183540
Remote Similarity	0.6159	NPC296712
Remote Similarity	0.6159	NPC56493
Remote Similarity	0.6154	NPC235421
Remote Similarity	0.6149	NPC127857
Remote Similarity	0.6149	NPC472703
Remote Similarity	0.6149	NPC223351
Remote Similarity	0.6149	NPC17760
Remote Similarity	0.6145	NPC326966
Remote Similarity	0.6145	NPC475478
Remote Similarity	0.6145	NPC282294
Remote Similarity	0.6145	NPC30390
Remote Similarity	0.6145	NPC45191
Remote Similarity	0.6145	NPC246079
Remote Similarity	0.6144	NPC319579
Remote Similarity	0.614	NPC139326
Remote Similarity	0.614	NPC91953
Remote Similarity	0.614	NPC469360
Remote Similarity	0.6139	NPC237420
Remote Similarity	0.6135	NPC65310
Remote Similarity	0.6135	NPC476599
Remote Similarity	0.6131	NPC477368
Remote Similarity	0.6131	NPC136608
Remote Similarity	0.6131	NPC38420
Remote Similarity	0.6127	NPC82467
Remote Similarity	0.6127	NPC45307
Remote Similarity	0.6122	NPC325497
Remote Similarity	0.6121	NPC226101
Remote Similarity	0.6121	NPC237182
Remote Similarity	0.6118	NPC469636
Remote Similarity	0.6118	NPC85493
Remote Similarity	0.6114	NPC227905
Remote Similarity	0.6114	NPC146097
Remote Similarity	0.6114	NPC339338
Remote Similarity	0.6111	NPC318067
Remote Similarity	0.6111	NPC471466
Remote Similarity	0.6107	NPC291426
Remote Similarity	0.6105	NPC475413
Remote Similarity	0.6105	NPC242355
Remote Similarity	0.6105	NPC474303
Remote Similarity	0.6104	NPC329011
Remote Similarity	0.6102	NPC286551
Remote Similarity	0.6102	NPC112216
Remote Similarity	0.6102	NPC165260
Remote Similarity	0.6102	NPC198455
Remote Similarity	0.6102	NPC161239
Remote Similarity	0.6102	NPC472761
Remote Similarity	0.6102	NPC125033
Remote Similarity	0.6099	NPC472623
Remote Similarity	0.6098	NPC169913

Drug Structure

NPD7029 OpenBabel08211711352D 46 47 0 0 1 0 0 0 0 0999 V2000 9.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -1.5000 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 12.9904 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -2.0000 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 -1.7321 0.0000 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 11.2583 -3.5000 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 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1244 -3.0000 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 4.3301 -0.5000 0.0000 C 0 0 1 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 3.4641 -2.0000 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 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 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 10.3923 -2.0000 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 7.7942 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 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 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 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 6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 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 11.2583 -1.5000 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 10.3923 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 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 11.2583 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 14 21 1 0 0 0 0 14 41 1 0 0 0 0 16 3 1 6 0 0 0 16 25 1 0 0 0 0 16 31 1 0 0 0 0 18 23 2 0 0 0 0 18 29 1 0 0 0 0 19 23 1 0 0 0 0 19 30 1 0 0 0 0 20 12 1 1 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 21 34 2 0 0 0 0 22 35 2 0 0 0 0 22 36 1 0 0 0 0 23 27 1 0 0 0 0 24 15 1 1 0 0 0 24 26 1 0 0 0 0 24 33 1 0 0 0 0 25 32 2 3 0 0 0 25 37 1 0 0 0 0 26 31 2 3 0 0 0 26 38 1 0 0 0 0 27 39 2 0 0 0 0 27 41 1 0 0 0 0 28 33 2 3 0 0 0 28 40 1 0 0 0 0 28 42 1 0 0 0 0 36 43 1 0 0 0 0 37 44 1 0 0 0 0 38 45 1 0 0 0 0 40 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009758
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	623.14
ALogP	1.1974
MLogP	3
XLogP	4.678
HDA	12
HBD	4
Rotatable Bonds	25
TPSA	187.67
RO5 Violation	2