NPASS drugs

Drug Information

Drug ID:	NPD7760
Drug Name:	Larazotide
Molecular Formula:	C32H55N9O10
Canonical SMILES:	NCC(=NCC(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=O)N1CCC[C@H]1C(=NCC(=O)O)O)CCC(=N)O)O)C(C)C)O)CC(C)C)O)C(C)C)O)O
Standard InCHI:	InChI=1S/C32H55N9O10/c1-16(2)12-20(38-30(49)26(17(3)4)39-24(44)14-35-23(43)13-33)28(47)40-27(18(5)6)31(50)37-19(9-10-22(34)42)32(51)41-11-7-8-21(41)29(48)36-15-25(45)46/h16-21,26-27H,7-15,33H2,1-6H3,(H2,34,42)(H,35,43)(H,36,48)(H,37,50)(H,38,49)(H,39,44)(H,40,47)(H,45,46)/t19-,20-,21-,26-,27-/m0/s1
Standard InCHIKey:	ORFLZNAGUTZRLQ-ZMBVWFSWSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7760

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	82
0.1-0.2	10771
0.2-0.3	15634
0.3-0.4	3158
0.4-0.5	865
0.5-0.6	252
0.6-0.7	86
0.7-0.8	34
0.8-0.85	6
0.85-0.9	2
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	0.878	NPC84128
High Similarity	0.878	NPC53858
Intermediate Similarity	0.8193	NPC31756
Intermediate Similarity	0.8095	NPC476156
Intermediate Similarity	0.8095	NPC476137
Intermediate Similarity	0.8095	NPC476117
Intermediate Similarity	0.8095	NPC476243
Intermediate Similarity	0.8	NPC476302
Intermediate Similarity	0.7927	NPC327272
Intermediate Similarity	0.7912	NPC477538
Intermediate Similarity	0.7805	NPC256312
Intermediate Similarity	0.7805	NPC161774
Intermediate Similarity	0.7805	NPC266888
Intermediate Similarity	0.7802	NPC475801
Intermediate Similarity	0.7802	NPC474593
Intermediate Similarity	0.7753	NPC477539
Intermediate Similarity	0.7738	NPC59867
Intermediate Similarity	0.7717	NPC474576
Intermediate Similarity	0.7634	NPC62263
Intermediate Similarity	0.7634	NPC173763
Intermediate Similarity	0.7634	NPC471098
Intermediate Similarity	0.759	NPC209156
Intermediate Similarity	0.7586	NPC475542
Intermediate Similarity	0.7561	NPC196007
Intermediate Similarity	0.7561	NPC214532
Intermediate Similarity	0.7561	NPC76297
Intermediate Similarity	0.7558	NPC312315
Intermediate Similarity	0.7526	NPC475440
Intermediate Similarity	0.75	NPC128303
Intermediate Similarity	0.7426	NPC241394
Intermediate Similarity	0.7333	NPC472351
Intermediate Similarity	0.732	NPC473597
Intermediate Similarity	0.7317	NPC322274
Intermediate Similarity	0.7312	NPC275715
Intermediate Similarity	0.7191	NPC23984
Intermediate Similarity	0.7191	NPC470783
Intermediate Similarity	0.7172	NPC220234
Intermediate Similarity	0.716	NPC287693
Intermediate Similarity	0.7157	NPC323720
Intermediate Similarity	0.7143	NPC134504
Intermediate Similarity	0.7143	NPC47076
Intermediate Similarity	0.701	NPC301010
Remote Similarity	0.6977	NPC320221
Remote Similarity	0.6961	NPC124554
Remote Similarity	0.6961	NPC301148
Remote Similarity	0.6961	NPC5864
Remote Similarity	0.6951	NPC128005
Remote Similarity	0.6951	NPC84182
Remote Similarity	0.6939	NPC280066
Remote Similarity	0.6937	NPC469899
Remote Similarity	0.6923	NPC475637
Remote Similarity	0.6893	NPC198344
Remote Similarity	0.6869	NPC117829
Remote Similarity	0.6848	NPC235078
Remote Similarity	0.6832	NPC475758
Remote Similarity	0.6827	NPC124549
Remote Similarity	0.6796	NPC471097
Remote Similarity	0.6796	NPC475149
Remote Similarity	0.6789	NPC63191
Remote Similarity	0.6789	NPC471202
Remote Similarity	0.6786	NPC306696
Remote Similarity	0.6786	NPC250953
Remote Similarity	0.6765	NPC13175
Remote Similarity	0.6765	NPC475791
Remote Similarity	0.6739	NPC184473
Remote Similarity	0.6706	NPC472579
Remote Similarity	0.6667	NPC314510
Remote Similarity	0.6636	NPC67009
Remote Similarity	0.6636	NPC171734
Remote Similarity	0.6625	NPC327748
Remote Similarity	0.6625	NPC321468
Remote Similarity	0.6606	NPC476875
Remote Similarity	0.6585	NPC243964
Remote Similarity	0.6582	NPC317147
Remote Similarity	0.6571	NPC476877
Remote Similarity	0.6559	NPC6902
Remote Similarity	0.6543	NPC327170
Remote Similarity	0.6543	NPC329564
Remote Similarity	0.6518	NPC296043
Remote Similarity	0.6495	NPC473495
Remote Similarity	0.6481	NPC207820
Remote Similarity	0.646	NPC329216
Remote Similarity	0.6449	NPC476876
Remote Similarity	0.6429	NPC262615
Remote Similarity	0.642	NPC317143
Remote Similarity	0.642	NPC321536
Remote Similarity	0.642	NPC316826
Remote Similarity	0.6404	NPC126186
Remote Similarity	0.6383	NPC246005
Remote Similarity	0.6383	NPC284456
Remote Similarity	0.6379	NPC315188
Remote Similarity	0.6379	NPC160688
Remote Similarity	0.6375	NPC318260
Remote Similarity	0.6364	NPC470781
Remote Similarity	0.6348	NPC477237
Remote Similarity	0.6322	NPC126779
Remote Similarity	0.6293	NPC470652
Remote Similarity	0.6264	NPC470782
Remote Similarity	0.6263	NPC322966
Remote Similarity	0.6239	NPC477238
Remote Similarity	0.6222	NPC263281
Remote Similarity	0.6218	NPC470650
Remote Similarity	0.6218	NPC470653
Remote Similarity	0.6218	NPC470654
Remote Similarity	0.619	NPC475188
Remote Similarity	0.619	NPC105297
Remote Similarity	0.618	NPC328457
Remote Similarity	0.6145	NPC143722
Remote Similarity	0.6139	NPC476019
Remote Similarity	0.6134	NPC50520
Remote Similarity	0.6129	NPC191774
Remote Similarity	0.6125	NPC322573
Remote Similarity	0.6118	NPC57420
Remote Similarity	0.6111	NPC315897
Remote Similarity	0.6049	NPC325985
Remote Similarity	0.6049	NPC38463
Remote Similarity	0.6047	NPC128559
Remote Similarity	0.6044	NPC178919
Remote Similarity	0.604	NPC477729
Remote Similarity	0.6031	NPC77905
Remote Similarity	0.6024	NPC320598
Remote Similarity	0.6024	NPC34838
Remote Similarity	0.6024	NPC292299
Remote Similarity	0.6024	NPC254541
Remote Similarity	0.6023	NPC470110
Remote Similarity	0.6019	NPC38172
Remote Similarity	0.6	NPC316889
Remote Similarity	0.6	NPC321118
Remote Similarity	0.596	NPC69374
Remote Similarity	0.596	NPC90476
Remote Similarity	0.5957	NPC477145
Remote Similarity	0.5957	NPC473741
Remote Similarity	0.5955	NPC15864
Remote Similarity	0.5952	NPC263207
Remote Similarity	0.5949	NPC322946
Remote Similarity	0.5941	NPC155230
Remote Similarity	0.5938	NPC314466
Remote Similarity	0.5935	NPC470651
Remote Similarity	0.5935	NPC470655
Remote Similarity	0.5922	NPC315237
Remote Similarity	0.5918	NPC155670
Remote Similarity	0.5918	NPC145748
Remote Similarity	0.5918	NPC95478
Remote Similarity	0.5909	NPC470109
Remote Similarity	0.5904	NPC302003
Remote Similarity	0.5904	NPC245346
Remote Similarity	0.5904	NPC189301
Remote Similarity	0.5904	NPC11433
Remote Similarity	0.5904	NPC176164
Remote Similarity	0.5895	NPC315535
Remote Similarity	0.5895	NPC315131
Remote Similarity	0.5895	NPC478017
Remote Similarity	0.5893	NPC296143
Remote Similarity	0.5889	NPC478256
Remote Similarity	0.587	NPC138435
Remote Similarity	0.5862	NPC174304
Remote Similarity	0.5862	NPC325597
Remote Similarity	0.5862	NPC103391
Remote Similarity	0.5862	NPC472536
Remote Similarity	0.5859	NPC227051
Remote Similarity	0.5843	NPC319046
Remote Similarity	0.5814	NPC327252
Remote Similarity	0.5795	NPC470108
Remote Similarity	0.5789	NPC316242
Remote Similarity	0.5789	NPC37681
Remote Similarity	0.5783	NPC278209
Remote Similarity	0.5778	NPC29598
Remote Similarity	0.5778	NPC133183
Remote Similarity	0.5778	NPC212866
Remote Similarity	0.5761	NPC141325
Remote Similarity	0.5747	NPC289691
Remote Similarity	0.5745	NPC476324
Remote Similarity	0.5745	NPC476130
Remote Similarity	0.5714	NPC472578
Remote Similarity	0.5699	NPC476248
Remote Similarity	0.5696	NPC328378
Remote Similarity	0.5696	NPC80350
Remote Similarity	0.5679	NPC274499
Remote Similarity	0.5679	NPC197087
Remote Similarity	0.5679	NPC333075
Remote Similarity	0.5679	NPC8488
Remote Similarity	0.5679	NPC190184
Remote Similarity	0.5678	NPC473819
Remote Similarity	0.5667	NPC10716
Remote Similarity	0.5656	NPC273185
Remote Similarity	0.5656	NPC200964
Remote Similarity	0.5638	NPC86064
Remote Similarity	0.5636	NPC188785
Remote Similarity	0.563	NPC52748
Remote Similarity	0.5607	NPC40663
Remote Similarity	0.5607	NPC469739
Remote Similarity	0.5604	NPC193280
Remote Similarity	0.5604	NPC314273

Drug Structure

NPD7760 OpenBabel08211712032D 62 62 0 0 1 0 0 0 0 0999 V2000 -4.3395 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8747 -2.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4221 -1.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2631 -2.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9632 2.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 2.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.0000 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 -0.4158 1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0337 -0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2510 -4.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6178 -2.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 -2.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0826 -1.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4710 -1.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0121 2.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 1.2872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2416 0.2068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1194 3.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4589 -4.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5689 -2.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 -3.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7279 -1.1314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8042 1.2361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4984 0.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9358 -0.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 -5.3019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 3.2946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4099 -3.7058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 -1.6555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 1.5962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1926 0.5158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7768 -1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 0.5669 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 -0.0885 4.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 -3.3457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3120 -3.0877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0421 -4.1871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 -3.4826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7063 1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -2.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8868 0.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 -0.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -0.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 -6.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 -4.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 3.9637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 5.2509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 -3.6547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1041 -4.0659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 -4.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6574 2.1631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1225 -2.7781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6300 -0.5134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 -0.7202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 13 23 1 0 0 0 0 13 33 1 0 0 0 0 14 24 1 0 0 0 0 14 35 1 0 0 0 0 15 25 1 0 0 0 0 15 36 1 0 0 0 0 19 9 1 1 0 0 0 19 32 1 0 0 0 0 19 37 1 0 0 0 0 20 12 1 6 0 0 0 20 28 1 0 0 0 0 20 38 1 0 0 0 0 21 29 1 1 0 0 0 21 41 1 0 0 0 0 22 34 2 0 0 0 0 22 42 1 0 0 0 0 23 35 2 3 0 0 0 23 43 1 0 0 0 0 24 39 2 3 0 0 0 24 44 1 0 0 0 0 25 45 2 0 0 0 0 25 46 1 0 0 0 0 26 17 1 1 0 0 0 26 30 1 0 0 0 0 26 39 1 0 0 0 0 27 18 1 1 0 0 0 27 31 1 0 0 0 0 27 40 1 0 0 0 0 28 40 2 3 0 0 0 28 47 1 0 0 0 0 29 36 2 3 0 0 0 29 48 1 0 0 0 0 30 38 2 3 0 0 0 30 49 1 0 0 0 0 31 37 2 3 0 0 0 31 50 1 0 0 0 0 32 41 1 0 0 0 0 32 51 2 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 42 55 1 0 0 0 0 43 56 1 0 0 0 0 44 57 1 0 0 0 0 46 58 1 0 0 0 0 47 59 1 0 0 0 0 48 60 1 0 0 0 0 49 61 1 0 0 0 0 50 62 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC014897
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44146842
ChEBI
CAS Number

Drug Properties

Molecular Weight	725.41
ALogP	-2.4299
MLogP	2.89
XLogP	-2.801
HDA	19
HBD	10
Rotatable Bonds	37
TPSA	323.25
RO5 Violation	3