NPASS drugs

Drug Information

Drug ID:	NPD7795
Drug Name:	Itriglumide
Molecular Formula:	C33H38N2O4
Canonical SMILES:	OC(=O)C[C@H](c1cccc2c1cccc2)CC(=Nc1c(C)cc(cc1C(=O)N1CCC2(CC1)CCCC2)C)O
Standard InCHI:	InChI=1S/C33H38N2O4/c1-22-18-23(2)31(28(19-22)32(39)35-16-14-33(15-17-35)12-5-6-13-33)34-29(36)20-25(21-30(37)38)27-11-7-9-24-8-3-4-10-26(24)27/h3-4,7-11,18-19,25H,5-6,12-17,20-21H2,1-2H3,(H,34,36)(H,37,38)/t25-/m1/s1
Standard InCHIKey:	MFOOVZCXWVAWOV-RUZDIDTESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7795

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	189
0.1-0.2	906
0.2-0.3	2824
0.3-0.4	10218
0.4-0.5	12508
0.5-0.6	3610
0.6-0.7	624
0.7-0.8	11
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	0.7356	NPC189116
Intermediate Similarity	0.7345	NPC355
Intermediate Similarity	0.7143	NPC73644
Intermediate Similarity	0.7074	NPC471196
Intermediate Similarity	0.7074	NPC471195
Intermediate Similarity	0.7045	NPC225319
Intermediate Similarity	0.703	NPC122553
Intermediate Similarity	0.7029	NPC104345
Intermediate Similarity	0.7011	NPC473297
Intermediate Similarity	0.7011	NPC114808
Intermediate Similarity	0.7	NPC470579
Remote Similarity	0.6989	NPC154478
Remote Similarity	0.6988	NPC83214
Remote Similarity	0.6984	NPC313293
Remote Similarity	0.6981	NPC79698
Remote Similarity	0.6971	NPC84317
Remote Similarity	0.6944	NPC473484
Remote Similarity	0.694	NPC475427
Remote Similarity	0.6935	NPC470317
Remote Similarity	0.6905	NPC316202
Remote Similarity	0.6897	NPC117032
Remote Similarity	0.6871	NPC316746
Remote Similarity	0.686	NPC254798
Remote Similarity	0.6836	NPC211525
Remote Similarity	0.6836	NPC153694
Remote Similarity	0.6833	NPC52059
Remote Similarity	0.6833	NPC470069
Remote Similarity	0.6829	NPC473962
Remote Similarity	0.6824	NPC314287
Remote Similarity	0.6807	NPC300299
Remote Similarity	0.6802	NPC478039
Remote Similarity	0.6798	NPC63210
Remote Similarity	0.6798	NPC97380
Remote Similarity	0.6798	NPC148468
Remote Similarity	0.6798	NPC243673
Remote Similarity	0.6798	NPC36495
Remote Similarity	0.6798	NPC263709
Remote Similarity	0.6798	NPC310403
Remote Similarity	0.6796	NPC278887
Remote Similarity	0.6776	NPC318183
Remote Similarity	0.677	NPC474926
Remote Similarity	0.6768	NPC126458
Remote Similarity	0.676	NPC201424
Remote Similarity	0.6758	NPC475248
Remote Similarity	0.6758	NPC63047
Remote Similarity	0.6743	NPC154602
Remote Similarity	0.674	NPC472106
Remote Similarity	0.6739	NPC21752
Remote Similarity	0.6739	NPC293255
Remote Similarity	0.6739	NPC298851
Remote Similarity	0.6739	NPC181138
Remote Similarity	0.6739	NPC210415
Remote Similarity	0.6739	NPC276993
Remote Similarity	0.6727	NPC207428
Remote Similarity	0.6722	NPC472120
Remote Similarity	0.6722	NPC476750
Remote Similarity	0.6722	NPC472117
Remote Similarity	0.6722	NPC99632
Remote Similarity	0.6722	NPC472101
Remote Similarity	0.6722	NPC282339
Remote Similarity	0.672	NPC471742
Remote Similarity	0.6707	NPC314431
Remote Similarity	0.6701	NPC106118
Remote Similarity	0.6684	NPC474041
Remote Similarity	0.6684	NPC471199
Remote Similarity	0.6667	NPC472102
Remote Similarity	0.6667	NPC471743
Remote Similarity	0.6667	NPC106593
Remote Similarity	0.6667	NPC309531
Remote Similarity	0.6651	NPC140311
Remote Similarity	0.6649	NPC286994
Remote Similarity	0.6648	NPC471130
Remote Similarity	0.6647	NPC243162
Remote Similarity	0.6647	NPC315051
Remote Similarity	0.6646	NPC473322
Remote Similarity	0.6635	NPC473667
Remote Similarity	0.6631	NPC474081
Remote Similarity	0.663	NPC88970
Remote Similarity	0.6629	NPC161827
Remote Similarity	0.6627	NPC246913
Remote Similarity	0.6614	NPC475962
Remote Similarity	0.6613	NPC470548
Remote Similarity	0.6609	NPC324445
Remote Similarity	0.6604	NPC245756
Remote Similarity	0.6599	NPC472541
Remote Similarity	0.6599	NPC472542
Remote Similarity	0.6596	NPC475761
Remote Similarity	0.6578	NPC475607
Remote Similarity	0.6575	NPC248117
Remote Similarity	0.6571	NPC212799
Remote Similarity	0.6566	NPC255447
Remote Similarity	0.6556	NPC113946
Remote Similarity	0.6554	NPC66936
Remote Similarity	0.655	NPC130251
Remote Similarity	0.6548	NPC472539
Remote Similarity	0.6548	NPC470787
Remote Similarity	0.6548	NPC472540
Remote Similarity	0.6545	NPC111428
Remote Similarity	0.6541	NPC476749
Remote Similarity	0.6541	NPC472118
Remote Similarity	0.6528	NPC473815
Remote Similarity	0.6524	NPC475594
Remote Similarity	0.6522	NPC279527
Remote Similarity	0.6522	NPC214960
Remote Similarity	0.6519	NPC193410
Remote Similarity	0.6517	NPC285381
Remote Similarity	0.6512	NPC161069
Remote Similarity	0.651	NPC133003
Remote Similarity	0.6508	NPC99043
Remote Similarity	0.6508	NPC218594
Remote Similarity	0.6503	NPC138293
Remote Similarity	0.6503	NPC113056
Remote Similarity	0.65	NPC477156
Remote Similarity	0.65	NPC477157
Remote Similarity	0.6491	NPC153007
Remote Similarity	0.6489	NPC203202
Remote Similarity	0.6489	NPC264482
Remote Similarity	0.6486	NPC224970
Remote Similarity	0.6486	NPC223595
Remote Similarity	0.6486	NPC167724
Remote Similarity	0.6485	NPC295548
Remote Similarity	0.6484	NPC27904
Remote Similarity	0.648	NPC478076
Remote Similarity	0.6477	NPC17273
Remote Similarity	0.6477	NPC135601
Remote Similarity	0.6477	NPC141612
Remote Similarity	0.6471	NPC477976
Remote Similarity	0.6471	NPC472538
Remote Similarity	0.6468	NPC471944
Remote Similarity	0.6464	NPC61013
Remote Similarity	0.6462	NPC329858
Remote Similarity	0.6461	NPC243756
Remote Similarity	0.6453	NPC207554
Remote Similarity	0.6448	NPC472121
Remote Similarity	0.6448	NPC133470
Remote Similarity	0.6448	NPC191863
Remote Similarity	0.6448	NPC289776
Remote Similarity	0.6446	NPC150863
Remote Similarity	0.6438	NPC470546
Remote Similarity	0.6429	NPC276430
Remote Similarity	0.6425	NPC307396
Remote Similarity	0.6425	NPC469460
Remote Similarity	0.6422	NPC225400
Remote Similarity	0.642	NPC257490
Remote Similarity	0.6418	NPC475489
Remote Similarity	0.6416	NPC471574
Remote Similarity	0.6416	NPC2823
Remote Similarity	0.641	NPC477998
Remote Similarity	0.6408	NPC284102
Remote Similarity	0.6406	NPC159125
Remote Similarity	0.64	NPC474916
Remote Similarity	0.64	NPC314186
Remote Similarity	0.6398	NPC469462
Remote Similarity	0.6393	NPC474058
Remote Similarity	0.6391	NPC313663
Remote Similarity	0.639	NPC470786
Remote Similarity	0.639	NPC471155
Remote Similarity	0.6389	NPC469903
Remote Similarity	0.6389	NPC295021
Remote Similarity	0.6389	NPC476491
Remote Similarity	0.6386	NPC72473
Remote Similarity	0.6386	NPC58827
Remote Similarity	0.6386	NPC307437
Remote Similarity	0.6383	NPC96901
Remote Similarity	0.6383	NPC177261
Remote Similarity	0.6376	NPC470631
Remote Similarity	0.6376	NPC35390
Remote Similarity	0.6376	NPC473781
Remote Similarity	0.6375	NPC470545
Remote Similarity	0.6373	NPC97584
Remote Similarity	0.6373	NPC21429
Remote Similarity	0.6373	NPC329833
Remote Similarity	0.6368	NPC223590
Remote Similarity	0.6368	NPC14849
Remote Similarity	0.6364	NPC138775
Remote Similarity	0.6364	NPC116519
Remote Similarity	0.6364	NPC469915
Remote Similarity	0.6364	NPC470343
Remote Similarity	0.6364	NPC472244
Remote Similarity	0.6359	NPC270241
Remote Similarity	0.6358	NPC112373
Remote Similarity	0.6358	NPC472243
Remote Similarity	0.6358	NPC161956
Remote Similarity	0.6358	NPC258531
Remote Similarity	0.6355	NPC475223
Remote Similarity	0.6352	NPC473573
Remote Similarity	0.6351	NPC473837
Remote Similarity	0.635	NPC475559
Remote Similarity	0.6349	NPC248862
Remote Similarity	0.6348	NPC237649
Remote Similarity	0.6348	NPC300596
Remote Similarity	0.6347	NPC475316
Remote Similarity	0.6347	NPC473486
Remote Similarity	0.6341	NPC471191
Remote Similarity	0.6337	NPC287358
Remote Similarity	0.6335	NPC248462
Remote Similarity	0.6335	NPC475094
Remote Similarity	0.6335	NPC213468
Remote Similarity	0.6335	NPC6974
Remote Similarity	0.6332	NPC181502

Drug Structure

NPD7795 OpenBabel08211712032D 41 45 0 0 1 0 0 0 0 0999 V2000 2.5981 -1.5000 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 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 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 4.3776 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 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 1.7321 3.0000 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 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 -1.7321 -1.0000 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 1.7321 -1.0000 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 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 2 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 -3.4641 -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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 24 2 0 0 0 0 9 24 1 0 0 0 0 10 26 2 0 0 0 0 11 27 2 0 0 0 0 12 33 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 35 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 28 2 0 0 0 0 20 29 1 0 0 0 0 21 25 1 0 0 0 0 21 30 1 0 0 0 0 23 31 2 0 0 0 0 24 26 1 0 0 0 0 25 20 1 6 0 0 0 25 27 1 0 0 0 0 26 27 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 34 2 3 0 0 0 29 36 1 0 0 0 0 30 37 2 0 0 0 0 30 38 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 32 39 2 0 0 0 0 36 40 1 0 0 0 0 38 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006487
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6604121
ChEBI
CAS Number

Drug Properties

Molecular Weight	526.28
ALogP	-0.1953
MLogP	4.43
XLogP	10.239
HDA	6
HBD	2
Rotatable Bonds	12
TPSA	90.2
RO5 Violation	1