NPASS drugs

Drug Information

Drug ID:	NPD7482
Drug Name:	Epelsiban Besylate
Molecular Formula:	C30H38N4O4.C6H6O3S
Canonical SMILES:	OS(=O)(=O)c1ccccc1.CC[C@@H]([C@@H]1C(=N[C@@H](C(=O)N1[C@H](c1ccc(nc1C)C)C(=O)N1CCOCC1)C1Cc2c(C1)cccc2)O)C
Standard InCHI:	InChI=1S/C30H38N4O4.C6H6O3S/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33;7-10(8,9)6-4-2-1-3-5-6/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35);1-5H,(H,7,8,9)/t18-,25+,26+,27+;/m0./s1
Standard InCHIKey:	BEWUOCYETMDWGE-FKDQZALLSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7482

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	1081
0.2-0.3	6121
0.3-0.4	16994
0.4-0.5	3219
0.5-0.6	2096
0.6-0.7	1098
0.7-0.8	92
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	0.773	NPC478077
Intermediate Similarity	0.7663	NPC143533
Intermediate Similarity	0.766	NPC117244
Intermediate Similarity	0.766	NPC473763
Intermediate Similarity	0.7571	NPC194881
Intermediate Similarity	0.7554	NPC91179
Intermediate Similarity	0.7527	NPC228835
Intermediate Similarity	0.7473	NPC161861
Intermediate Similarity	0.7459	NPC15840
Intermediate Similarity	0.7448	NPC289299
Intermediate Similarity	0.7448	NPC57994
Intermediate Similarity	0.7446	NPC14325
Intermediate Similarity	0.7446	NPC28848
Intermediate Similarity	0.7409	NPC472116
Intermediate Similarity	0.7377	NPC477976
Intermediate Similarity	0.7354	NPC66210
Intermediate Similarity	0.7354	NPC94752
Intermediate Similarity	0.734	NPC472119
Intermediate Similarity	0.734	NPC258480
Intermediate Similarity	0.7316	NPC472323
Intermediate Similarity	0.7312	NPC11126
Intermediate Similarity	0.7302	NPC472107
Intermediate Similarity	0.7302	NPC79062
Intermediate Similarity	0.7292	NPC129909
Intermediate Similarity	0.7282	NPC469736
Intermediate Similarity	0.7282	NPC281049
Intermediate Similarity	0.7277	NPC175474
Intermediate Similarity	0.7249	NPC470003
Intermediate Similarity	0.7238	NPC271797
Intermediate Similarity	0.7238	NPC21174
Intermediate Similarity	0.7225	NPC155444
Intermediate Similarity	0.7225	NPC17059
Intermediate Similarity	0.7217	NPC191382
Intermediate Similarity	0.7217	NPC56109
Intermediate Similarity	0.7204	NPC24594
Intermediate Similarity	0.7204	NPC472122
Intermediate Similarity	0.7173	NPC311858
Intermediate Similarity	0.7166	NPC326575
Intermediate Similarity	0.7165	NPC472113
Intermediate Similarity	0.7163	NPC313804
Intermediate Similarity	0.7163	NPC315804
Intermediate Similarity	0.7151	NPC469938
Intermediate Similarity	0.715	NPC472112
Intermediate Similarity	0.7143	NPC113626
Intermediate Similarity	0.7143	NPC253987
Intermediate Similarity	0.7143	NPC478158
Intermediate Similarity	0.7113	NPC243716
Intermediate Similarity	0.7113	NPC472097
Intermediate Similarity	0.7111	NPC104345
Intermediate Similarity	0.7105	NPC470205
Intermediate Similarity	0.7104	NPC477975
Intermediate Similarity	0.7098	NPC213629
Intermediate Similarity	0.709	NPC469896
Intermediate Similarity	0.709	NPC472105
Intermediate Similarity	0.709	NPC187827
Intermediate Similarity	0.7089	NPC186351
Intermediate Similarity	0.7085	NPC79129
Intermediate Similarity	0.7085	NPC249150
Intermediate Similarity	0.7085	NPC49196
Intermediate Similarity	0.7085	NPC195461
Intermediate Similarity	0.7085	NPC313985
Intermediate Similarity	0.7085	NPC81654
Intermediate Similarity	0.7074	NPC234987
Intermediate Similarity	0.7071	NPC52557
Intermediate Similarity	0.7053	NPC478157
Intermediate Similarity	0.7044	NPC54420
Intermediate Similarity	0.7039	NPC281094
Intermediate Similarity	0.7037	NPC219336
Intermediate Similarity	0.7037	NPC133261
Intermediate Similarity	0.7037	NPC248462
Intermediate Similarity	0.7035	NPC313421
Intermediate Similarity	0.7035	NPC192674
Intermediate Similarity	0.7033	NPC81229
Intermediate Similarity	0.7033	NPC255229
Intermediate Similarity	0.7031	NPC133003
Intermediate Similarity	0.7016	NPC472108
Intermediate Similarity	0.7016	NPC159125
Intermediate Similarity	0.7016	NPC472109
Intermediate Similarity	0.7016	NPC472110
Intermediate Similarity	0.7016	NPC139291
Intermediate Similarity	0.7015	NPC143977
Intermediate Similarity	0.701	NPC61435
Intermediate Similarity	0.701	NPC102338
Intermediate Similarity	0.701	NPC111602
Intermediate Similarity	0.701	NPC63199
Intermediate Similarity	0.701	NPC196251
Intermediate Similarity	0.7005	NPC294693
Intermediate Similarity	0.7005	NPC472123
Intermediate Similarity	0.7005	NPC54744
Intermediate Similarity	0.7	NPC61011
Intermediate Similarity	0.7	NPC121327
Intermediate Similarity	0.7	NPC73994
Remote Similarity	0.6995	NPC141612
Remote Similarity	0.6995	NPC135601
Remote Similarity	0.6995	NPC17273
Remote Similarity	0.6985	NPC50503
Remote Similarity	0.6985	NPC171317
Remote Similarity	0.6984	NPC15573
Remote Similarity	0.6984	NPC217372
Remote Similarity	0.6984	NPC183662
Remote Similarity	0.6984	NPC157583
Remote Similarity	0.6979	NPC46895
Remote Similarity	0.6978	NPC80681
Remote Similarity	0.6977	NPC65408
Remote Similarity	0.6976	NPC162860
Remote Similarity	0.6973	NPC56233
Remote Similarity	0.6971	NPC20144
Remote Similarity	0.697	NPC245916
Remote Similarity	0.6952	NPC477714
Remote Similarity	0.6952	NPC174788
Remote Similarity	0.6935	NPC317430
Remote Similarity	0.6927	NPC472104
Remote Similarity	0.6923	NPC299594
Remote Similarity	0.6923	NPC317752
Remote Similarity	0.6916	NPC19170
Remote Similarity	0.6912	NPC471191
Remote Similarity	0.6912	NPC317373
Remote Similarity	0.6904	NPC471386
Remote Similarity	0.6901	NPC312942
Remote Similarity	0.6901	NPC327095
Remote Similarity	0.69	NPC473640
Remote Similarity	0.6898	NPC65080
Remote Similarity	0.6895	NPC83774
Remote Similarity	0.6895	NPC64436
Remote Similarity	0.6893	NPC470440
Remote Similarity	0.6891	NPC21429
Remote Similarity	0.6888	NPC314333
Remote Similarity	0.6881	NPC475506
Remote Similarity	0.6875	NPC471193
Remote Similarity	0.6875	NPC153980
Remote Similarity	0.6875	NPC75634
Remote Similarity	0.6875	NPC6865
Remote Similarity	0.6875	NPC318299
Remote Similarity	0.6875	NPC471194
Remote Similarity	0.6869	NPC476817
Remote Similarity	0.6869	NPC40455
Remote Similarity	0.6869	NPC64216
Remote Similarity	0.6866	NPC50997
Remote Similarity	0.6866	NPC293917
Remote Similarity	0.6866	NPC160127
Remote Similarity	0.6866	NPC100321
Remote Similarity	0.6865	NPC469541
Remote Similarity	0.6863	NPC473376
Remote Similarity	0.6863	NPC327592
Remote Similarity	0.6863	NPC314930
Remote Similarity	0.6863	NPC214827
Remote Similarity	0.6862	NPC6982
Remote Similarity	0.6857	NPC471192
Remote Similarity	0.6857	NPC470731
Remote Similarity	0.6856	NPC99939
Remote Similarity	0.6856	NPC308931
Remote Similarity	0.6852	NPC476491
Remote Similarity	0.6847	NPC328596
Remote Similarity	0.6847	NPC328318
Remote Similarity	0.6847	NPC155143
Remote Similarity	0.6834	NPC19692
Remote Similarity	0.6834	NPC220151
Remote Similarity	0.6832	NPC312870
Remote Similarity	0.6832	NPC199851
Remote Similarity	0.6832	NPC294909
Remote Similarity	0.6832	NPC128265
Remote Similarity	0.6832	NPC254240
Remote Similarity	0.6827	NPC72956
Remote Similarity	0.6825	NPC477715
Remote Similarity	0.682	NPC297862
Remote Similarity	0.6812	NPC477548
Remote Similarity	0.6809	NPC116961
Remote Similarity	0.6804	NPC165495
Remote Similarity	0.6802	NPC469470
Remote Similarity	0.6802	NPC469501
Remote Similarity	0.6793	NPC475990
Remote Similarity	0.6791	NPC475271
Remote Similarity	0.6774	NPC271734
Remote Similarity	0.6774	NPC265100
Remote Similarity	0.6774	NPC478182
Remote Similarity	0.6771	NPC12649
Remote Similarity	0.6763	NPC470280
Remote Similarity	0.6763	NPC475024
Remote Similarity	0.6761	NPC238499
Remote Similarity	0.676	NPC478186
Remote Similarity	0.6754	NPC150048
Remote Similarity	0.6754	NPC203754
Remote Similarity	0.6751	NPC255909
Remote Similarity	0.6748	NPC277350
Remote Similarity	0.6736	NPC24864
Remote Similarity	0.6733	NPC149708
Remote Similarity	0.6731	NPC223791
Remote Similarity	0.6731	NPC107077
Remote Similarity	0.6722	NPC477974
Remote Similarity	0.6719	NPC211997
Remote Similarity	0.6719	NPC237188
Remote Similarity	0.6718	NPC472294
Remote Similarity	0.6717	NPC324091
Remote Similarity	0.6717	NPC329858
Remote Similarity	0.6716	NPC300183
Remote Similarity	0.6716	NPC471944
Remote Similarity	0.6715	NPC316403
Remote Similarity	0.6714	NPC473310
Remote Similarity	0.6702	NPC114637
Remote Similarity	0.6702	NPC98187

Drug Structure

NPD7482 OpenBabel08211712022D 50 54 0 0 1 0 0 0 0 0999 V2000 3.8854 -8.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 -6.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 -3.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 -7.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1297 -3.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6411 -2.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6411 -4.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6638 -2.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -2.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 -4.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -3.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 -2.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0099 -5.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2192 -3.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 -6.8523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8854 -1.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 -2.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6638 -4.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1752 -3.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1171 -4.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 -3.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2707 -5.3864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5781 -6.3636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8854 -4.4091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4244 -6.8523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4244 -4.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -4.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 -1.9659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2707 -6.3636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -4.4091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 -5.3864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4244 -7.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4244 -3.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -5.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1297 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6297 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6297 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6297 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6297 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1297 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1297 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1297 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1297 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1297 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2707 -8.3182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9957 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 21 2 0 0 0 0 9 22 2 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 38 1 0 0 0 0 15 38 1 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 2 1 6 0 0 0 19 31 2 0 0 0 0 20 24 2 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 24 27 1 0 0 0 0 25 23 1 1 0 0 0 25 29 1 0 0 0 0 25 32 1 0 0 0 0 26 18 1 1 0 0 0 26 28 1 0 0 0 0 26 34 1 0 0 0 0 27 30 1 1 0 0 0 27 34 1 0 0 0 0 28 32 2 0 0 0 0 28 35 1 0 0 0 0 29 34 1 0 0 0 0 29 36 2 0 0 0 0 30 33 1 0 0 0 0 30 37 2 0 0 0 0 35 49 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 2 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 44 48 1 0 0 0 0 45 48 1 0 0 0 0 45 50 1 0 0 0 0 46 48 2 0 0 0 0 47 48 2 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	518.29
ALogP	-0.8182
MLogP	3.88
XLogP	5.377
HDA	8
HBD	1
Rotatable Bonds	12
TPSA	95.33
RO5 Violation	1