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:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7970

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	141202
0.1-0.2	66873
0.2-0.3	3153
0.3-0.4	399
0.4-0.5	96
0.5-0.6	16
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.559	NPC486508
Remote Similarity	0.5515	NPC486503
Remote Similarity	0.5494	NPC518501
Remote Similarity	0.5455	NPC485125
Remote Similarity	0.5422	NPC563597
Remote Similarity	0.5401	NPC483985
Remote Similarity	0.5361	NPC497646
Remote Similarity	0.5308	NPC54744
Remote Similarity	0.5115	NPC329847
Remote Similarity	0.507	NPC489555
Remote Similarity	0.5057	NPC486506
Remote Similarity	0.5057	NPC485247
Remote Similarity	0.5057	NPC486514
Remote Similarity	0.5029	NPC477635
Remote Similarity	0.5029	NPC489225
Remote Similarity	0.5028	NPC329855

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