NPASS drugs

Drug Information

Drug ID:	NPD7485
Drug Name:	Ulimorelin
Molecular Formula:	C30H39FN4O4
Canonical SMILES:	C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=N[C@@H](C(=NCCCc2c(O1)cccc2)O)Cc1ccc(cc1)F)O
Standard InCHI:	InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19-,20-,25-,27+/m1/s1
Standard InCHIKey:	WGYPAJVJMXQXTR-ABNZCKJZSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7485

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	138
0.1-0.2	887
0.2-0.3	3687
0.3-0.4	8903
0.4-0.5	5688
0.5-0.6	10600
0.6-0.7	802
0.7-0.8	180
0.8-0.85	5
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	0.8415	NPC254700
Intermediate Similarity	0.8333	NPC319320
Intermediate Similarity	0.8333	NPC287757
Intermediate Similarity	0.8125	NPC324081
Intermediate Similarity	0.8024	NPC472923
Intermediate Similarity	0.7955	NPC315542
Intermediate Similarity	0.7911	NPC189724
Intermediate Similarity	0.7911	NPC83289
Intermediate Similarity	0.7911	NPC212850
Intermediate Similarity	0.7907	NPC164608
Intermediate Similarity	0.7853	NPC299806
Intermediate Similarity	0.7824	NPC473502
Intermediate Similarity	0.7778	NPC186617
Intermediate Similarity	0.7753	NPC138083
Intermediate Similarity	0.7735	NPC248822
Intermediate Similarity	0.7733	NPC46009
Intermediate Similarity	0.7733	NPC471568
Intermediate Similarity	0.7733	NPC473693
Intermediate Similarity	0.7733	NPC196091
Intermediate Similarity	0.7727	NPC32064
Intermediate Similarity	0.7716	NPC247298
Intermediate Similarity	0.768	NPC283207
Intermediate Similarity	0.7654	NPC81026
Intermediate Similarity	0.7644	NPC306804
Intermediate Similarity	0.7644	NPC273755
Intermediate Similarity	0.7633	NPC469243
Intermediate Similarity	0.7622	NPC245974
Intermediate Similarity	0.7616	NPC294516
Intermediate Similarity	0.7616	NPC107938
Intermediate Similarity	0.7611	NPC276120
Intermediate Similarity	0.7607	NPC16188
Intermediate Similarity	0.7602	NPC63931
Intermediate Similarity	0.7593	NPC266741
Intermediate Similarity	0.7572	NPC280022
Intermediate Similarity	0.7571	NPC475421
Intermediate Similarity	0.7561	NPC9373
Intermediate Similarity	0.7557	NPC50016
Intermediate Similarity	0.7543	NPC248670
Intermediate Similarity	0.7541	NPC473378
Intermediate Similarity	0.7541	NPC473407
Intermediate Similarity	0.7529	NPC475544
Intermediate Similarity	0.7529	NPC40234
Intermediate Similarity	0.7529	NPC475123
Intermediate Similarity	0.7529	NPC475204
Intermediate Similarity	0.7516	NPC476989
Intermediate Similarity	0.75	NPC223207
Intermediate Similarity	0.75	NPC471165
Intermediate Similarity	0.75	NPC473450
Intermediate Similarity	0.75	NPC476268
Intermediate Similarity	0.7486	NPC473404
Intermediate Similarity	0.7486	NPC230611
Intermediate Similarity	0.7472	NPC45037
Intermediate Similarity	0.7472	NPC269750
Intermediate Similarity	0.7472	NPC194671
Intermediate Similarity	0.747	NPC473491
Intermediate Similarity	0.7468	NPC274732
Intermediate Similarity	0.7457	NPC471771
Intermediate Similarity	0.7457	NPC290755
Intermediate Similarity	0.7457	NPC304074
Intermediate Similarity	0.7444	NPC470112
Intermediate Similarity	0.7444	NPC470903
Intermediate Similarity	0.7444	NPC167763
Intermediate Similarity	0.7443	NPC137627
Intermediate Similarity	0.744	NPC39431
Intermediate Similarity	0.7434	NPC71684
Intermediate Similarity	0.7429	NPC274198
Intermediate Similarity	0.7429	NPC198254
Intermediate Similarity	0.7425	NPC233702
Intermediate Similarity	0.7419	NPC471563
Intermediate Similarity	0.7412	NPC56635
Intermediate Similarity	0.7407	NPC242728
Intermediate Similarity	0.7401	NPC473402
Intermediate Similarity	0.7401	NPC159767
Intermediate Similarity	0.7401	NPC279871
Intermediate Similarity	0.7401	NPC476227
Intermediate Similarity	0.7401	NPC26108
Intermediate Similarity	0.7401	NPC473354
Intermediate Similarity	0.7401	NPC155506
Intermediate Similarity	0.7396	NPC473580
Intermediate Similarity	0.7391	NPC61332
Intermediate Similarity	0.7391	NPC174122
Intermediate Similarity	0.7391	NPC240130
Intermediate Similarity	0.7391	NPC64140
Intermediate Similarity	0.7391	NPC29531
Intermediate Similarity	0.7386	NPC89831
Intermediate Similarity	0.7381	NPC202198
Intermediate Similarity	0.7381	NPC262166
Intermediate Similarity	0.738	NPC149962
Intermediate Similarity	0.7377	NPC4910
Intermediate Similarity	0.7368	NPC244336
Intermediate Similarity	0.7358	NPC97870
Intermediate Similarity	0.7358	NPC307123
Intermediate Similarity	0.7358	NPC247018
Intermediate Similarity	0.7358	NPC470392
Intermediate Similarity	0.7345	NPC475532
Intermediate Similarity	0.734	NPC144314
Intermediate Similarity	0.7337	NPC234069
Intermediate Similarity	0.733	NPC276506
Intermediate Similarity	0.7329	NPC127741
Intermediate Similarity	0.7314	NPC328649
Intermediate Similarity	0.7314	NPC302597
Intermediate Similarity	0.731	NPC233926
Intermediate Similarity	0.7305	NPC132771
Intermediate Similarity	0.7303	NPC158277
Intermediate Similarity	0.7303	NPC165285
Intermediate Similarity	0.7302	NPC50548
Intermediate Similarity	0.7296	NPC326966
Intermediate Similarity	0.7283	NPC329731
Intermediate Similarity	0.7283	NPC241794
Intermediate Similarity	0.7283	NPC94862
Intermediate Similarity	0.7278	NPC119652
Intermediate Similarity	0.7278	NPC97526
Intermediate Similarity	0.7278	NPC56685
Intermediate Similarity	0.7273	NPC302715
Intermediate Similarity	0.7268	NPC194699
Intermediate Similarity	0.7268	NPC219350
Intermediate Similarity	0.7263	NPC123859
Intermediate Similarity	0.7263	NPC196243
Intermediate Similarity	0.7258	NPC477526
Intermediate Similarity	0.7257	NPC61004
Intermediate Similarity	0.7254	NPC473422
Intermediate Similarity	0.725	NPC471953
Intermediate Similarity	0.7243	NPC102959
Intermediate Similarity	0.7211	NPC477552
Intermediate Similarity	0.7211	NPC477550
Intermediate Similarity	0.7207	NPC17698
Intermediate Similarity	0.7204	NPC60516
Intermediate Similarity	0.7202	NPC473460
Intermediate Similarity	0.7198	NPC476321
Intermediate Similarity	0.7197	NPC136112
Intermediate Similarity	0.7197	NPC141739
Intermediate Similarity	0.7193	NPC244509
Intermediate Similarity	0.7181	NPC328763
Intermediate Similarity	0.7176	NPC261934
Intermediate Similarity	0.7176	NPC5194
Intermediate Similarity	0.7176	NPC473341
Intermediate Similarity	0.7175	NPC129486
Intermediate Similarity	0.7171	NPC470545
Intermediate Similarity	0.717	NPC283079
Intermediate Similarity	0.7158	NPC471526
Intermediate Similarity	0.7143	NPC189908
Intermediate Similarity	0.7143	NPC184933
Intermediate Similarity	0.7143	NPC59827
Intermediate Similarity	0.7135	NPC47672
Intermediate Similarity	0.7135	NPC477551
Intermediate Similarity	0.7134	NPC318591
Intermediate Similarity	0.7134	NPC231163
Intermediate Similarity	0.7124	NPC470546
Intermediate Similarity	0.7121	NPC326333
Intermediate Similarity	0.7121	NPC277306
Intermediate Similarity	0.7121	NPC469442
Intermediate Similarity	0.712	NPC471050
Intermediate Similarity	0.712	NPC294951
Intermediate Similarity	0.712	NPC471049
Intermediate Similarity	0.712	NPC471048
Intermediate Similarity	0.7119	NPC209463
Intermediate Similarity	0.711	NPC326349
Intermediate Similarity	0.711	NPC212699
Intermediate Similarity	0.711	NPC207675
Intermediate Similarity	0.711	NPC323336
Intermediate Similarity	0.7105	NPC470544
Intermediate Similarity	0.7093	NPC256689
Intermediate Similarity	0.7093	NPC123011
Intermediate Similarity	0.7081	NPC257390
Intermediate Similarity	0.7081	NPC246079
Intermediate Similarity	0.7079	NPC469505
Intermediate Similarity	0.7073	NPC313694
Intermediate Similarity	0.7073	NPC242159
Intermediate Similarity	0.707	NPC328267
Intermediate Similarity	0.7066	NPC209509
Intermediate Similarity	0.7062	NPC311357
Intermediate Similarity	0.705	NPC326027
Intermediate Similarity	0.705	NPC25539
Intermediate Similarity	0.7049	NPC153554
Intermediate Similarity	0.7048	NPC161069
Intermediate Similarity	0.7048	NPC91953
Intermediate Similarity	0.7031	NPC323662
Intermediate Similarity	0.7031	NPC477527
Intermediate Similarity	0.703	NPC163392
Intermediate Similarity	0.703	NPC239762
Intermediate Similarity	0.7022	NPC141957
Intermediate Similarity	0.7017	NPC136797
Intermediate Similarity	0.7012	NPC6570
Intermediate Similarity	0.7006	NPC204546
Intermediate Similarity	0.7	NPC469666
Remote Similarity	0.6989	NPC235194
Remote Similarity	0.6988	NPC197921
Remote Similarity	0.6982	NPC135121
Remote Similarity	0.6981	NPC320242
Remote Similarity	0.697	NPC132636
Remote Similarity	0.6966	NPC469479
Remote Similarity	0.6964	NPC477217
Remote Similarity	0.6964	NPC201244
Remote Similarity	0.6959	NPC475168
Remote Similarity	0.6959	NPC7817
Remote Similarity	0.6957	NPC325651
Remote Similarity	0.6949	NPC289776
Remote Similarity	0.6949	NPC191863
Remote Similarity	0.6949	NPC133470
Remote Similarity	0.6949	NPC22014

Drug Structure

NPD7485 OpenBabel08211712022D 42 45 0 0 1 0 0 0 0 0999 V2000 5.2105 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 0.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 -0.7660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9720 4.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3141 3.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 4.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9872 4.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 4.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6713 2.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 4.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 -2.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 -2.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1069 3.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 2.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 5.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 4.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3445 0.7660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6428 0.7660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3748 3.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3445 3.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -1.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1069 2.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 3.6454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6865 2.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -0.6736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9848 1.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.4115 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 -4.9729 2.1454 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.9115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 2.7057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 1.5321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 5.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 -1.4397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6865 1.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 -1.4397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 0.5924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3008 6.1172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 22 2 0 0 0 0 8 22 1 0 0 0 0 9 26 2 0 0 0 0 10 14 1 0 0 0 0 10 21 2 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 23 1 0 0 0 0 14 24 2 0 0 0 0 15 24 1 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 1 1 6 0 0 0 19 39 1 0 0 0 0 20 2 1 6 0 0 0 20 28 1 0 0 0 0 20 35 1 0 0 0 0 22 26 1 0 0 0 0 24 31 1 0 0 0 0 25 17 1 6 0 0 0 25 29 1 0 0 0 0 25 34 1 0 0 0 0 26 39 1 0 0 0 0 27 23 1 1 0 0 0 27 30 1 0 0 0 0 27 33 1 0 0 0 0 28 34 2 3 0 0 0 28 36 1 0 0 0 0 29 32 2 3 0 0 0 29 37 1 0 0 0 0 30 35 1 0 0 0 0 30 38 2 0 0 0 0 33 40 1 0 0 0 0 36 41 1 0 0 0 0 37 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000255
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11526696
ChEBI
CAS Number

Drug Properties

Molecular Weight	538.30
ALogP	-1.3687
MLogP	3.77
XLogP	5.579
HDA	7
HBD	3
Rotatable Bonds	9
TPSA	106.75
RO5 Violation	1