NPASS drugs

Drug Information

Drug ID:	NPD7131
Drug Name:	Tiropramide
Molecular Formula:	C28H41N3O3
Canonical SMILES:	CCCN(C(=O)C(N=C(c1ccccc1)O)Cc1ccc(cc1)OCCN(CC)CC)CCC
Standard InCHI:	InChI=1S/C28H41N3O3/c1-5-18-31(19-6-2)28(33)26(29-27(32)24-12-10-9-11-13-24)22-23-14-16-25(17-15-23)34-21-20-30(7-3)8-4/h9-17,26H,5-8,18-22H2,1-4H3,(H,29,32)
Standard InCHIKey:	FDBWMYOFXWMGEY-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7131

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	123
0.1-0.2	831
0.2-0.3	3070
0.3-0.4	9274
0.4-0.5	3457
0.5-0.6	11092
0.6-0.7	2746
0.7-0.8	273
0.8-0.85	19
0.85-0.9	5
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
High Similarity	0.8904	NPC9373
High Similarity	0.8627	NPC287757
High Similarity	0.8627	NPC319320
High Similarity	0.859	NPC254700
High Similarity	0.8533	NPC324081
Intermediate Similarity	0.8424	NPC315542
Intermediate Similarity	0.8385	NPC164608
Intermediate Similarity	0.8302	NPC473502
Intermediate Similarity	0.8293	NPC32064
Intermediate Similarity	0.8212	NPC16188
Intermediate Similarity	0.8207	NPC470392
Intermediate Similarity	0.8199	NPC196091
Intermediate Similarity	0.8188	NPC83289
Intermediate Similarity	0.8188	NPC189724
Intermediate Similarity	0.8188	NPC212850
Intermediate Similarity	0.8176	NPC472923
Intermediate Similarity	0.8155	NPC276120
Intermediate Similarity	0.8146	NPC81026
Intermediate Similarity	0.8095	NPC138083
Intermediate Similarity	0.8089	NPC56635
Intermediate Similarity	0.8079	NPC266741
Intermediate Similarity	0.8039	NPC189908
Intermediate Similarity	0.8014	NPC257390
Intermediate Similarity	0.8	NPC233702
Intermediate Similarity	0.7987	NPC242159
Intermediate Similarity	0.7987	NPC313694
Intermediate Similarity	0.7987	NPC245974
Intermediate Similarity	0.7974	NPC247298
Intermediate Similarity	0.7949	NPC202198
Intermediate Similarity	0.7929	NPC43275
Intermediate Similarity	0.7914	NPC186617
Intermediate Similarity	0.7907	NPC64140
Intermediate Similarity	0.7907	NPC29531
Intermediate Similarity	0.7907	NPC174122
Intermediate Similarity	0.7905	NPC169766
Intermediate Similarity	0.7904	NPC475421
Intermediate Similarity	0.7898	NPC39431
Intermediate Similarity	0.7881	NPC476989
Intermediate Similarity	0.7872	NPC263835
Intermediate Similarity	0.7871	NPC132771
Intermediate Similarity	0.7866	NPC473693
Intermediate Similarity	0.7866	NPC471568
Intermediate Similarity	0.7862	NPC218323
Intermediate Similarity	0.7849	NPC234069
Intermediate Similarity	0.7838	NPC471953
Intermediate Similarity	0.7831	NPC279871
Intermediate Similarity	0.7821	NPC473491
Intermediate Similarity	0.7793	NPC29477
Intermediate Similarity	0.7791	NPC329731
Intermediate Similarity	0.7771	NPC137627
Intermediate Similarity	0.7771	NPC306804
Intermediate Similarity	0.7765	NPC470903
Intermediate Similarity	0.7765	NPC470112
Intermediate Similarity	0.7765	NPC167763
Intermediate Similarity	0.7759	NPC477526
Intermediate Similarity	0.7744	NPC294516
Intermediate Similarity	0.7744	NPC107938
Intermediate Similarity	0.774	NPC144314
Intermediate Similarity	0.7733	NPC29650
Intermediate Similarity	0.7727	NPC471563
Intermediate Similarity	0.7725	NPC26108
Intermediate Similarity	0.7725	NPC155506
Intermediate Similarity	0.7725	NPC159767
Intermediate Similarity	0.7718	NPC274732
Intermediate Similarity	0.7711	NPC89831
Intermediate Similarity	0.7697	NPC50548
Intermediate Similarity	0.7692	NPC194671
Intermediate Similarity	0.7692	NPC269750
Intermediate Similarity	0.7688	NPC4910
Intermediate Similarity	0.7684	NPC149962
Intermediate Similarity	0.7682	NPC138365
Intermediate Similarity	0.7674	NPC299806
Intermediate Similarity	0.7667	NPC266425
Intermediate Similarity	0.7657	NPC473407
Intermediate Similarity	0.7657	NPC473378
Intermediate Similarity	0.7655	NPC211218
Intermediate Similarity	0.7654	NPC469243
Intermediate Similarity	0.7651	NPC45191
Intermediate Similarity	0.7651	NPC40234
Intermediate Similarity	0.7635	NPC283079
Intermediate Similarity	0.7625	NPC476268
Intermediate Similarity	0.7622	NPC63931
Intermediate Similarity	0.7619	NPC476227
Intermediate Similarity	0.761	NPC262166
Intermediate Similarity	0.7607	NPC241794
Intermediate Similarity	0.7605	NPC230611
Intermediate Similarity	0.7603	NPC95733
Intermediate Similarity	0.7603	NPC62101
Intermediate Similarity	0.7568	NPC296712
Intermediate Similarity	0.7561	NPC191863
Intermediate Similarity	0.7561	NPC289776
Intermediate Similarity	0.7561	NPC133470
Intermediate Similarity	0.756	NPC273755
Intermediate Similarity	0.756	NPC248670
Intermediate Similarity	0.7556	NPC123859
Intermediate Similarity	0.7546	NPC475544
Intermediate Similarity	0.7531	NPC207675
Intermediate Similarity	0.7531	NPC212699
Intermediate Similarity	0.7528	NPC59827
Intermediate Similarity	0.7528	NPC184933
Intermediate Similarity	0.7527	NPC311357
Intermediate Similarity	0.7515	NPC473354
Intermediate Similarity	0.7515	NPC471165
Intermediate Similarity	0.7515	NPC158277
Intermediate Similarity	0.7515	NPC223207
Intermediate Similarity	0.7515	NPC473402
Intermediate Similarity	0.7514	NPC294951
Intermediate Similarity	0.7514	NPC471050
Intermediate Similarity	0.7514	NPC471049
Intermediate Similarity	0.7514	NPC242728
Intermediate Similarity	0.7514	NPC471048
Intermediate Similarity	0.7485	NPC280022
Intermediate Similarity	0.7485	NPC469505
Intermediate Similarity	0.7485	NPC244336
Intermediate Similarity	0.7483	NPC244866
Intermediate Similarity	0.7471	NPC50016
Intermediate Similarity	0.747	NPC304074
Intermediate Similarity	0.747	NPC471771
Intermediate Similarity	0.747	NPC469479
Intermediate Similarity	0.747	NPC290755
Intermediate Similarity	0.7468	NPC313414
Intermediate Similarity	0.744	NPC475123
Intermediate Similarity	0.744	NPC475204
Intermediate Similarity	0.744	NPC46009
Intermediate Similarity	0.7432	NPC124776
Intermediate Similarity	0.7431	NPC256369
Intermediate Similarity	0.7425	NPC141957
Intermediate Similarity	0.7425	NPC302597
Intermediate Similarity	0.7425	NPC328649
Intermediate Similarity	0.7423	NPC233926
Intermediate Similarity	0.7412	NPC136797
Intermediate Similarity	0.7407	NPC256689
Intermediate Similarity	0.7407	NPC123011
Intermediate Similarity	0.7407	NPC473580
Intermediate Similarity	0.7403	NPC477527
Intermediate Similarity	0.7401	NPC283207
Intermediate Similarity	0.74	NPC325651
Intermediate Similarity	0.7391	NPC5194
Intermediate Similarity	0.7391	NPC261934
Intermediate Similarity	0.7391	NPC56685
Intermediate Similarity	0.7384	NPC45037
Intermediate Similarity	0.7368	NPC97870
Intermediate Similarity	0.7368	NPC247018
Intermediate Similarity	0.7368	NPC307123
Intermediate Similarity	0.7365	NPC4974
Intermediate Similarity	0.736	NPC248822
Intermediate Similarity	0.7351	NPC473422
Intermediate Similarity	0.7346	NPC47672
Intermediate Similarity	0.7338	NPC6570
Intermediate Similarity	0.7337	NPC198254
Intermediate Similarity	0.7337	NPC274198
Intermediate Similarity	0.7333	NPC469666
Intermediate Similarity	0.732	NPC132308
Intermediate Similarity	0.731	NPC165285
Intermediate Similarity	0.7308	NPC282087
Intermediate Similarity	0.7308	NPC328137
Intermediate Similarity	0.7308	NPC318028
Intermediate Similarity	0.7308	NPC317741
Intermediate Similarity	0.7308	NPC241086
Intermediate Similarity	0.7308	NPC318984
Intermediate Similarity	0.7308	NPC259800
Intermediate Similarity	0.7308	NPC150712
Intermediate Similarity	0.7303	NPC473305
Intermediate Similarity	0.7303	NPC163961
Intermediate Similarity	0.7303	NPC326966
Intermediate Similarity	0.7301	NPC244509
Intermediate Similarity	0.7299	NPC476321
Intermediate Similarity	0.7297	NPC473460
Intermediate Similarity	0.7292	NPC470545
Intermediate Similarity	0.729	NPC106606
Intermediate Similarity	0.729	NPC307682
Intermediate Similarity	0.7278	NPC328763
Intermediate Similarity	0.7273	NPC473360
Intermediate Similarity	0.7262	NPC61004
Intermediate Similarity	0.726	NPC321133
Intermediate Similarity	0.7257	NPC471526
Intermediate Similarity	0.7251	NPC475532
Intermediate Similarity	0.7244	NPC471316
Intermediate Similarity	0.7241	NPC470546
Intermediate Similarity	0.7235	NPC276506
Intermediate Similarity	0.7233	NPC135349
Intermediate Similarity	0.7226	NPC127741
Intermediate Similarity	0.7222	NPC470544
Intermediate Similarity	0.7219	NPC209463
Intermediate Similarity	0.7211	NPC326333
Intermediate Similarity	0.7209	NPC17698
Intermediate Similarity	0.7207	NPC240130
Intermediate Similarity	0.7207	NPC61332
Intermediate Similarity	0.7205	NPC296085
Intermediate Similarity	0.7197	NPC326860
Intermediate Similarity	0.7197	NPC197239
Intermediate Similarity	0.7192	NPC319950
Intermediate Similarity	0.7191	NPC94862
Intermediate Similarity	0.719	NPC246079
Intermediate Similarity	0.7184	NPC97526
Intermediate Similarity	0.7184	NPC119652
Intermediate Similarity	0.7181	NPC255253
Intermediate Similarity	0.7178	NPC258222
Intermediate Similarity	0.7168	NPC196243
Intermediate Similarity	0.7162	NPC142577

Drug Structure

NPD7131 OpenBabel08211711362D 35 36 0 0 1 0 0 0 0 0999 V2000 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 4.3301 0.5000 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 3.4641 -0.0000 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 3.4641 -1.0000 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 -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 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 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 2.5981 -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 4.3301 -1.5000 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 2.5981 -2.5000 0.0000 C 0 0 3 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 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 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 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 30 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 24 2 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 23 2 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 25 2 0 0 0 0 17 25 1 0 0 0 0 18 31 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 25 34 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 29 2 3 0 0 0 27 32 1 0 0 0 0 28 31 1 0 0 0 0 28 33 2 0 0 0 0 32 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002149
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	467.31
ALogP	-0.6736
MLogP	3.88
XLogP	6.503
HDA	5
HBD	1
Rotatable Bonds	21
TPSA	65.37
RO5 Violation	2