NPASS drugs

Drug Information

Drug ID:	NPD6557
Drug Name:	Vibegron
Molecular Formula:	C26H28N4O3
Canonical SMILES:	O=C([C@@H]1CCc2n1c(=O)ccn2)Nc1ccc(cc1)C[C@@H]1CC[C@@H](N1)[C@@H](c1ccccc1)O
Standard InCHI:	InChI=1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1
Standard InCHIKey:	DJXRIQMCROIRCZ-XOEOCAAJSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6557

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	199
0.1-0.2	1148
0.2-0.3	7438
0.3-0.4	11986
0.4-0.5	6556
0.5-0.6	2611
0.6-0.7	903
0.7-0.8	44
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	0.8115	NPC225400
Intermediate Similarity	0.8073	NPC470786
Intermediate Similarity	0.8073	NPC472538
Intermediate Similarity	0.8073	NPC471155
Intermediate Similarity	0.8031	NPC270241
Intermediate Similarity	0.7732	NPC295548
Intermediate Similarity	0.7711	NPC471197
Intermediate Similarity	0.7673	NPC471198
Intermediate Similarity	0.7644	NPC472540
Intermediate Similarity	0.7644	NPC470787
Intermediate Similarity	0.7644	NPC472539
Intermediate Similarity	0.7617	NPC106118
Intermediate Similarity	0.7604	NPC472541
Intermediate Similarity	0.7604	NPC472542
Intermediate Similarity	0.7586	NPC248601
Intermediate Similarity	0.7472	NPC68650
Intermediate Similarity	0.7423	NPC471199
Intermediate Similarity	0.74	NPC285192
Intermediate Similarity	0.7366	NPC475761
Intermediate Similarity	0.7366	NPC244425
Intermediate Similarity	0.7366	NPC15384
Intermediate Similarity	0.7351	NPC475607
Intermediate Similarity	0.7312	NPC474081
Intermediate Similarity	0.7297	NPC475594
Intermediate Similarity	0.7273	NPC474041
Intermediate Similarity	0.7263	NPC307396
Intermediate Similarity	0.7253	NPC471130
Intermediate Similarity	0.7238	NPC88970
Intermediate Similarity	0.7234	NPC472999
Intermediate Similarity	0.7202	NPC471195
Intermediate Similarity	0.7202	NPC471196
Intermediate Similarity	0.7198	NPC113056
Intermediate Similarity	0.7198	NPC189116
Intermediate Similarity	0.7198	NPC138293
Intermediate Similarity	0.7191	NPC471132
Intermediate Similarity	0.7188	NPC473815
Intermediate Similarity	0.7167	NPC469898
Intermediate Similarity	0.7143	NPC476231
Intermediate Similarity	0.7102	NPC254798
Intermediate Similarity	0.709	NPC131450
Intermediate Similarity	0.709	NPC182057
Intermediate Similarity	0.709	NPC147298
Intermediate Similarity	0.7077	NPC276430
Intermediate Similarity	0.7037	NPC14849
Intermediate Similarity	0.7033	NPC473003
Intermediate Similarity	0.7021	NPC328611
Intermediate Similarity	0.7014	NPC272174
Intermediate Similarity	0.7	NPC469903
Intermediate Similarity	0.7	NPC295021
Remote Similarity	0.6986	NPC471192
Remote Similarity	0.6964	NPC226662
Remote Similarity	0.6963	NPC475685
Remote Similarity	0.6957	NPC472117
Remote Similarity	0.6949	NPC324445
Remote Similarity	0.6944	NPC473002
Remote Similarity	0.694	NPC154478
Remote Similarity	0.694	NPC469901
Remote Similarity	0.694	NPC469902
Remote Similarity	0.6931	NPC471944
Remote Similarity	0.6931	NPC17698
Remote Similarity	0.6931	NPC248862
Remote Similarity	0.6931	NPC470548
Remote Similarity	0.6923	NPC84317
Remote Similarity	0.6923	NPC471193
Remote Similarity	0.6923	NPC324850
Remote Similarity	0.6923	NPC471194
Remote Similarity	0.6911	NPC97526
Remote Similarity	0.6911	NPC475094
Remote Similarity	0.6911	NPC119652
Remote Similarity	0.6902	NPC472102
Remote Similarity	0.6902	NPC309531
Remote Similarity	0.6901	NPC474896
Remote Similarity	0.6898	NPC473000
Remote Similarity	0.6898	NPC280022
Remote Similarity	0.6897	NPC471436
Remote Similarity	0.689	NPC471663
Remote Similarity	0.6878	NPC471191
Remote Similarity	0.6875	NPC91179
Remote Similarity	0.6875	NPC72956
Remote Similarity	0.6872	NPC300596
Remote Similarity	0.6872	NPC150308
Remote Similarity	0.6872	NPC237649
Remote Similarity	0.6869	NPC31097
Remote Similarity	0.6863	NPC477179
Remote Similarity	0.6862	NPC472118
Remote Similarity	0.6849	NPC89987
Remote Similarity	0.6848	NPC471122
Remote Similarity	0.6842	NPC6865
Remote Similarity	0.6842	NPC153980
Remote Similarity	0.6837	NPC17059
Remote Similarity	0.6829	NPC477181
Remote Similarity	0.6829	NPC477180
Remote Similarity	0.6829	NPC477178
Remote Similarity	0.6829	NPC254850
Remote Similarity	0.6825	NPC355
Remote Similarity	0.6809	NPC469904
Remote Similarity	0.6798	NPC311658
Remote Similarity	0.6796	NPC477173
Remote Similarity	0.6796	NPC470490
Remote Similarity	0.6796	NPC477174
Remote Similarity	0.6794	NPC320968
Remote Similarity	0.6793	NPC104345
Remote Similarity	0.6791	NPC471124
Remote Similarity	0.6789	NPC475532
Remote Similarity	0.6788	NPC39822
Remote Similarity	0.6783	NPC314882
Remote Similarity	0.678	NPC315266
Remote Similarity	0.6779	NPC162860
Remote Similarity	0.6777	NPC478157
Remote Similarity	0.6774	NPC289776
Remote Similarity	0.6774	NPC85651
Remote Similarity	0.6774	NPC133470
Remote Similarity	0.6774	NPC191863
Remote Similarity	0.6769	NPC97584
Remote Similarity	0.6763	NPC470488
Remote Similarity	0.6757	NPC36495
Remote Similarity	0.6755	NPC472115
Remote Similarity	0.6755	NPC214960
Remote Similarity	0.6755	NPC279527
Remote Similarity	0.6755	NPC472114
Remote Similarity	0.6754	NPC165285
Remote Similarity	0.6738	NPC478006
Remote Similarity	0.6734	NPC92803
Remote Similarity	0.6731	NPC471945
Remote Similarity	0.6731	NPC471950
Remote Similarity	0.6731	NPC475259
Remote Similarity	0.6731	NPC470491
Remote Similarity	0.673	NPC54744
Remote Similarity	0.6723	NPC472241
Remote Similarity	0.6719	NPC469900
Remote Similarity	0.6717	NPC18890
Remote Similarity	0.6716	NPC198401
Remote Similarity	0.6705	NPC207554
Remote Similarity	0.6703	NPC262166
Remote Similarity	0.6703	NPC123241
Remote Similarity	0.6702	NPC285622
Remote Similarity	0.6701	NPC94752
Remote Similarity	0.6699	NPC471946
Remote Similarity	0.6699	NPC478158
Remote Similarity	0.6699	NPC471951
Remote Similarity	0.6686	NPC287358
Remote Similarity	0.6685	NPC471680
Remote Similarity	0.6684	NPC472121
Remote Similarity	0.6684	NPC293458
Remote Similarity	0.6683	NPC5630
Remote Similarity	0.6683	NPC54420
Remote Similarity	0.6683	NPC475506
Remote Similarity	0.6682	NPC303658
Remote Similarity	0.6667	NPC191817
Remote Similarity	0.6667	NPC477462
Remote Similarity	0.6667	NPC469243
Remote Similarity	0.6667	NPC94862
Remote Similarity	0.6667	NPC302597
Remote Similarity	0.6667	NPC475359
Remote Similarity	0.6667	NPC22082
Remote Similarity	0.6667	NPC186284
Remote Similarity	0.6667	NPC114806
Remote Similarity	0.6667	NPC473376
Remote Similarity	0.6651	NPC71238
Remote Similarity	0.665	NPC155143
Remote Similarity	0.665	NPC259626
Remote Similarity	0.665	NPC203628
Remote Similarity	0.6649	NPC99043
Remote Similarity	0.6649	NPC94167
Remote Similarity	0.6649	NPC218594
Remote Similarity	0.6649	NPC172937
Remote Similarity	0.6649	NPC63931
Remote Similarity	0.6649	NPC223207
Remote Similarity	0.6636	NPC220851
Remote Similarity	0.6636	NPC472285
Remote Similarity	0.6635	NPC54981
Remote Similarity	0.6633	NPC213629
Remote Similarity	0.6632	NPC129486
Remote Similarity	0.6628	NPC130309
Remote Similarity	0.6618	NPC171317
Remote Similarity	0.6616	NPC473615
Remote Similarity	0.6614	NPC304074
Remote Similarity	0.6614	NPC471771
Remote Similarity	0.6614	NPC290755
Remote Similarity	0.6613	NPC24617
Remote Similarity	0.6611	NPC472242
Remote Similarity	0.661	NPC472243
Remote Similarity	0.6609	NPC184437
Remote Similarity	0.6608	NPC469666
Remote Similarity	0.6606	NPC470729
Remote Similarity	0.6606	NPC470730
Remote Similarity	0.6606	NPC477176
Remote Similarity	0.6606	NPC477175
Remote Similarity	0.6601	NPC303214
Remote Similarity	0.6599	NPC228835
Remote Similarity	0.6599	NPC2933
Remote Similarity	0.6598	NPC186669
Remote Similarity	0.6598	NPC473001
Remote Similarity	0.6597	NPC314056
Remote Similarity	0.6597	NPC198254
Remote Similarity	0.6597	NPC274198
Remote Similarity	0.6593	NPC7817
Remote Similarity	0.6593	NPC475168
Remote Similarity	0.6591	NPC132636
Remote Similarity	0.659	NPC325479

Drug Structure

NPD6557 OpenBabel08211710072D 36 40 0 0 1 0 0 0 0 0999 V2000 7.6525 -0.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5185 -0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7865 -0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5185 0.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7865 0.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 1.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 3.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6819 3.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 2.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8025 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6525 1.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2038 3.0542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7865 2.7178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6525 2.2178 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 1.1590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8729 2.3111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 -0.7045 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 -0.3601 -1.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5185 2.7178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -1.7226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6650 1.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 -1.5135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3845 2.2178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 18 2 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 17 2 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 18 25 1 0 0 0 0 19 29 1 0 0 0 0 20 16 1 6 0 0 0 20 28 1 0 0 0 0 21 25 1 6 0 0 0 21 28 1 0 0 0 0 22 26 1 1 0 0 0 22 30 1 0 0 0 0 23 27 2 0 0 0 0 23 30 1 0 0 0 0 24 30 1 0 0 0 0 24 31 2 0 0 0 0 25 32 1 6 0 0 0 26 29 1 0 0 0 0 26 33 2 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	444.22
ALogP	-3.9057
MLogP	3.55
XLogP	3.47
HDA	7
HBD	3
Rotatable Bonds	8
TPSA	94.03
RO5 Violation	0