NPASS drugs

Drug Information

Drug ID:	NPD7970
Drug Name:	Eptifibatide
Molecular Formula:	C35H49N11O9S2
Canonical SMILES:	OC(=O)C[C@@H]1N=C(O)CN=C(O)[C@H](CCCCNC(=N)N)N=C(O)CCSSC[C@H](N=C([C@H]2N(C(=O)[C@@H](N=C1O)Cc1c[nH]c3c1cccc3)CCC2)O)C(=N)O
Standard InCHI:	InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1
Standard InCHIKey:	CZKPOZZJODAYPZ-LROMGURASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7970

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	296
0.1-0.2	2507
0.2-0.3	15348
0.3-0.4	8457
0.4-0.5	1460
0.5-0.6	1687
0.6-0.7	877
0.7-0.8	222
0.8-0.85	31
0.85-0.9	4
0.9-0.95	1
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	0.9124	NPC473376
High Similarity	0.8762	NPC54744
High Similarity	0.8579	NPC293917
High Similarity	0.8571	NPC320968
High Similarity	0.8565	NPC64216
Intermediate Similarity	0.8446	NPC17059
Intermediate Similarity	0.8439	NPC75634
Intermediate Similarity	0.8434	NPC171317
Intermediate Similarity	0.8402	NPC213629
Intermediate Similarity	0.8382	NPC478158
Intermediate Similarity	0.8374	NPC54420
Intermediate Similarity	0.8358	NPC155143
Intermediate Similarity	0.835	NPC75726
Intermediate Similarity	0.835	NPC31385
Intermediate Similarity	0.835	NPC110602
Intermediate Similarity	0.8342	NPC473640
Intermediate Similarity	0.8308	NPC475506
Intermediate Similarity	0.8293	NPC162860
Intermediate Similarity	0.8287	NPC89987
Intermediate Similarity	0.8209	NPC100321
Intermediate Similarity	0.8194	NPC69843
Intermediate Similarity	0.8182	NPC478157
Intermediate Similarity	0.8122	NPC321708
Intermediate Similarity	0.8116	NPC107077
Intermediate Similarity	0.8116	NPC223791
Intermediate Similarity	0.8103	NPC228835
Intermediate Similarity	0.8091	NPC478028
Intermediate Similarity	0.8083	NPC283219
Intermediate Similarity	0.8069	NPC242872
Intermediate Similarity	0.8069	NPC263117
Intermediate Similarity	0.8069	NPC125181
Intermediate Similarity	0.8021	NPC110500
Intermediate Similarity	0.8021	NPC203468
Intermediate Similarity	0.8021	NPC149155
Intermediate Similarity	0.802	NPC94752
Intermediate Similarity	0.8018	NPC478029
Intermediate Similarity	0.799	NPC126709
Intermediate Similarity	0.799	NPC11126
Intermediate Similarity	0.799	NPC248041
Intermediate Similarity	0.7981	NPC281049
Intermediate Similarity	0.7979	NPC267885
Intermediate Similarity	0.7949	NPC91179
Intermediate Similarity	0.7939	NPC477635
Intermediate Similarity	0.7939	NPC477630
Intermediate Similarity	0.7938	NPC84827
Intermediate Similarity	0.7938	NPC145885
Intermediate Similarity	0.7938	NPC14113
Intermediate Similarity	0.7933	NPC323927
Intermediate Similarity	0.7929	NPC235684
Intermediate Similarity	0.7921	NPC294693
Intermediate Similarity	0.7873	NPC165743
Intermediate Similarity	0.7838	NPC63279
Intermediate Similarity	0.7833	NPC321939
Intermediate Similarity	0.7828	NPC475859
Intermediate Similarity	0.7828	NPC474877
Intermediate Similarity	0.7828	NPC475969
Intermediate Similarity	0.7826	NPC476874
Intermediate Similarity	0.7814	NPC475736
Intermediate Similarity	0.7812	NPC78020
Intermediate Similarity	0.7804	NPC470732
Intermediate Similarity	0.7804	NPC470731
Intermediate Similarity	0.7803	NPC297642
Intermediate Similarity	0.7784	NPC314603
Intermediate Similarity	0.7783	NPC477175
Intermediate Similarity	0.7783	NPC72956
Intermediate Similarity	0.7783	NPC477176
Intermediate Similarity	0.7783	NPC470729
Intermediate Similarity	0.7783	NPC470730
Intermediate Similarity	0.7767	NPC477715
Intermediate Similarity	0.7764	NPC314056
Intermediate Similarity	0.7748	NPC477177
Intermediate Similarity	0.7746	NPC471194
Intermediate Similarity	0.7746	NPC471193
Intermediate Similarity	0.7746	NPC6865
Intermediate Similarity	0.7746	NPC153980
Intermediate Similarity	0.7731	NPC477714
Intermediate Similarity	0.7716	NPC153400
Intermediate Similarity	0.7703	NPC326363
Intermediate Similarity	0.7685	NPC117244
Intermediate Similarity	0.7685	NPC473763
Intermediate Similarity	0.7682	NPC314882
Intermediate Similarity	0.7677	NPC16659
Intermediate Similarity	0.7667	NPC478013
Intermediate Similarity	0.7665	NPC473380
Intermediate Similarity	0.7665	NPC240088
Intermediate Similarity	0.7647	NPC24370
Intermediate Similarity	0.7647	NPC319232
Intermediate Similarity	0.7642	NPC477109
Intermediate Similarity	0.7642	NPC477108
Intermediate Similarity	0.7642	NPC477107
Intermediate Similarity	0.7639	NPC471192
Intermediate Similarity	0.7633	NPC474389
Intermediate Similarity	0.7628	NPC229348
Intermediate Similarity	0.7626	NPC473317
Intermediate Similarity	0.7626	NPC265710
Intermediate Similarity	0.7602	NPC19170
Intermediate Similarity	0.7598	NPC201831
Intermediate Similarity	0.7598	NPC17487
Intermediate Similarity	0.7585	NPC262898
Intermediate Similarity	0.758	NPC474195
Intermediate Similarity	0.7577	NPC160105
Intermediate Similarity	0.7576	NPC111275
Intermediate Similarity	0.7576	NPC183662
Intermediate Similarity	0.7576	NPC15573
Intermediate Similarity	0.7576	NPC217372
Intermediate Similarity	0.7571	NPC193761
Intermediate Similarity	0.7566	NPC325976
Intermediate Similarity	0.7563	NPC469938
Intermediate Similarity	0.7562	NPC165495
Intermediate Similarity	0.7553	NPC478006
Intermediate Similarity	0.7541	NPC478011
Intermediate Similarity	0.7541	NPC478012
Intermediate Similarity	0.7538	NPC55772
Intermediate Similarity	0.7538	NPC219336
Intermediate Similarity	0.7536	NPC179701
Intermediate Similarity	0.7534	NPC476491
Intermediate Similarity	0.7525	NPC99939
Intermediate Similarity	0.7525	NPC308931
Intermediate Similarity	0.7523	NPC125597
Intermediate Similarity	0.7523	NPC474196
Intermediate Similarity	0.7523	NPC79386
Intermediate Similarity	0.7511	NPC155444
Intermediate Similarity	0.751	NPC314176
Intermediate Similarity	0.75	NPC297862
Intermediate Similarity	0.75	NPC191382
Intermediate Similarity	0.75	NPC56109
Intermediate Similarity	0.7488	NPC62749
Intermediate Similarity	0.748	NPC477633
Intermediate Similarity	0.7477	NPC476817
Intermediate Similarity	0.7454	NPC54981
Intermediate Similarity	0.745	NPC213468
Intermediate Similarity	0.7445	NPC323752
Intermediate Similarity	0.7443	NPC238945
Intermediate Similarity	0.7439	NPC477634
Intermediate Similarity	0.7432	NPC312942
Intermediate Similarity	0.7432	NPC327095
Intermediate Similarity	0.7424	NPC28945
Intermediate Similarity	0.7416	NPC272483
Intermediate Similarity	0.7401	NPC328924
Intermediate Similarity	0.74	NPC248454
Intermediate Similarity	0.74	NPC64436
Intermediate Similarity	0.74	NPC59269
Intermediate Similarity	0.7399	NPC40455
Intermediate Similarity	0.7368	NPC220852
Intermediate Similarity	0.7366	NPC315467
Intermediate Similarity	0.7353	NPC15102
Intermediate Similarity	0.7344	NPC80597
Intermediate Similarity	0.7344	NPC211572
Intermediate Similarity	0.7344	NPC70922
Intermediate Similarity	0.7344	NPC75540
Intermediate Similarity	0.7344	NPC212376
Intermediate Similarity	0.7337	NPC161861
Intermediate Similarity	0.7336	NPC478009
Intermediate Similarity	0.7336	NPC478010
Intermediate Similarity	0.7327	NPC469896
Intermediate Similarity	0.7317	NPC315555
Intermediate Similarity	0.7315	NPC71238
Intermediate Similarity	0.7311	NPC470497
Intermediate Similarity	0.731	NPC474561
Intermediate Similarity	0.731	NPC49954
Intermediate Similarity	0.731	NPC49217
Intermediate Similarity	0.7309	NPC474896
Intermediate Similarity	0.7308	NPC477167
Intermediate Similarity	0.7308	NPC473342
Intermediate Similarity	0.7306	NPC282247
Intermediate Similarity	0.7304	NPC477003
Intermediate Similarity	0.7299	NPC131887
Intermediate Similarity	0.7296	NPC295452
Intermediate Similarity	0.7296	NPC171393
Intermediate Similarity	0.7294	NPC82370
Intermediate Similarity	0.7292	NPC469786
Intermediate Similarity	0.7292	NPC73952
Intermediate Similarity	0.7292	NPC469765
Intermediate Similarity	0.7292	NPC25008
Intermediate Similarity	0.7292	NPC469763
Intermediate Similarity	0.7292	NPC469760
Intermediate Similarity	0.7292	NPC259644
Intermediate Similarity	0.7291	NPC71037
Intermediate Similarity	0.7282	NPC279918
Intermediate Similarity	0.7277	NPC31097
Intermediate Similarity	0.7277	NPC300183
Intermediate Similarity	0.7277	NPC253987
Intermediate Similarity	0.7273	NPC313640
Intermediate Similarity	0.7273	NPC285343
Intermediate Similarity	0.7273	NPC63751
Intermediate Similarity	0.7268	NPC469762
Intermediate Similarity	0.7268	NPC280290
Intermediate Similarity	0.7265	NPC272174
Intermediate Similarity	0.726	NPC243716
Intermediate Similarity	0.726	NPC476460
Intermediate Similarity	0.7255	NPC163055
Intermediate Similarity	0.7251	NPC227582
Intermediate Similarity	0.7249	NPC63031
Intermediate Similarity	0.7245	NPC282231
Intermediate Similarity	0.7243	NPC476073
Intermediate Similarity	0.7235	NPC476524
Intermediate Similarity	0.723	NPC252338
Intermediate Similarity	0.723	NPC315491
Intermediate Similarity	0.723	NPC45459
Intermediate Similarity	0.7225	NPC477166

Drug Structure

NPD7970 OpenBabel08211712032D 70 73 0 0 1 0 0 0 0 0999 V2000 10.2557 -0.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2602 0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 -5.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8832 -6.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9505 1.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3874 -0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3965 1.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2648 -6.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9520 1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 -2.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8706 -6.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2071 0.5427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 -1.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2579 -1.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5005 -5.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9871 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 -6.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7757 0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5712 -0.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5237 -0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5282 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 -5.3547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6835 -4.6239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2788 -1.7592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6929 1.0295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5915 0.6311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7763 -3.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 -5.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4095 -6.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 -5.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1436 -3.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6743 1.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9439 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1454 -8.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 2.2402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1581 -8.4576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7765 -9.0746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5017 -7.3645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5786 1.0119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 -6.1441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 -4.6239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 -5.3547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 -2.7569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 1.1657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3672 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 -4.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 -6.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5016 -6.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2265 -6.7731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 2.7075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 -6.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0858 -4.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 1.9924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8318 -0.3569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 -0.8170 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8018 -9.3919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4203 -10.0090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7638 -8.9159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4890 -7.2058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2739 1.9643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8997 -5.0543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9498 -7.5951 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1356 -7.7689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 3.6704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -6.9051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8470 -3.4223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2451 2.7075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 20 2 0 0 0 0 7 21 2 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 39 1 0 0 0 0 12 46 1 0 0 0 0 13 56 1 0 0 0 0 14 19 1 0 0 0 0 15 29 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 28 1 0 0 0 0 17 41 1 0 0 0 0 18 25 1 0 0 0 0 18 57 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 40 1 0 0 0 0 22 8 1 6 0 0 0 22 31 1 0 0 0 0 22 42 1 0 0 0 0 23 15 1 6 0 0 0 23 32 1 0 0 0 0 23 43 1 0 0 0 0 24 14 1 6 0 0 0 24 34 1 0 0 0 0 24 44 1 0 0 0 0 25 30 1 1 0 0 0 25 45 1 0 0 0 0 26 9 1 6 0 0 0 26 33 1 0 0 0 0 26 46 1 0 0 0 0 27 42 2 3 0 0 0 27 47 1 0 0 0 0 28 43 2 3 0 0 0 28 48 1 0 0 0 0 29 49 2 0 0 0 0 29 50 1 0 0 0 0 30 36 2 0 0 0 0 30 51 1 0 0 0 0 31 41 2 3 0 0 0 31 52 1 0 0 0 0 32 44 2 3 0 0 0 32 53 1 0 0 0 0 33 45 2 3 0 0 0 33 54 1 0 0 0 0 34 46 1 0 0 0 0 34 55 2 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 35 39 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 38 61 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 47 64 1 0 0 0 0 48 65 1 0 0 0 0 50 66 1 0 0 0 0 51 67 1 0 0 0 0 52 68 1 0 0 0 0 53 69 1 0 0 0 0 54 70 1 0 0 0 0 56 57 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000285
DrugBank
ChEMBL
IUPHAR/BPS	6585
PharmaGKB
KEGG Drug
PubChem CID	448812
ChEBI
CAS Number

Drug Properties

Molecular Weight	831.32
ALogP	-3.3218
MLogP	2.89
XLogP	0.667
HDA	20
HBD	12
Rotatable Bonds	19
TPSA	392.93
RO5 Violation	3