NPASS drugs

Drug Information

Drug ID:	NPD4261
Drug Name:	Goralatide
Molecular Formula:	C20H33N5O9
Canonical SMILES:	OC[C@@H](C(=N[C@H](C(=NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N)O)CC(=O)O)O)N=C(O)C
Standard InCHI:	InChI=1S/C20H33N5O9/c1-11(27)23-14(10-26)18(31)24-13(9-16(28)29)17(30)22-7-3-2-5-12(21)19(32)25-8-4-6-15(25)20(33)34/h12-15,26H,2-10,21H2,1H3,(H,22,30)(H,23,27)(H,24,31)(H,28,29)(H,33,34)/t12-,13-,14-,15-/m0/s1
Standard InCHIKey:	YLPBEVSCIJBSCC-AJNGGQMLSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4261

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	159
0.1-0.2	10383
0.2-0.3	15336
0.3-0.4	3727
0.4-0.5	849
0.5-0.6	323
0.6-0.7	87
0.7-0.8	25
0.8-0.85	1
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	0.8043	NPC275715
Intermediate Similarity	0.7822	NPC128303
Intermediate Similarity	0.7745	NPC241394
Intermediate Similarity	0.7677	NPC475440
Intermediate Similarity	0.7653	NPC473597
Intermediate Similarity	0.7556	NPC475542
Intermediate Similarity	0.75	NPC322274
Intermediate Similarity	0.75	NPC474576
Intermediate Similarity	0.7423	NPC471098
Intermediate Similarity	0.7423	NPC173763
Intermediate Similarity	0.7423	NPC62263
Intermediate Similarity	0.7396	NPC474593
Intermediate Similarity	0.7396	NPC475801
Intermediate Similarity	0.7363	NPC476302
Intermediate Similarity	0.7333	NPC31756
Intermediate Similarity	0.7273	NPC327272
Intermediate Similarity	0.7253	NPC476137
Intermediate Similarity	0.7253	NPC476156
Intermediate Similarity	0.7253	NPC476117
Intermediate Similarity	0.7253	NPC476243
Intermediate Similarity	0.7238	NPC475637
Intermediate Similarity	0.7159	NPC320221
Intermediate Similarity	0.7143	NPC287693
Intermediate Similarity	0.7097	NPC84128
Intermediate Similarity	0.7097	NPC53858
Intermediate Similarity	0.703	NPC117829
Remote Similarity	0.699	NPC220234
Remote Similarity	0.6989	NPC470783
Remote Similarity	0.6981	NPC323720
Remote Similarity	0.6966	NPC126186
Remote Similarity	0.693	NPC469899
Remote Similarity	0.6923	NPC59867
Remote Similarity	0.6813	NPC470782
Remote Similarity	0.6804	NPC477539
Remote Similarity	0.68	NPC477538
Remote Similarity	0.6792	NPC301148
Remote Similarity	0.6792	NPC475149
Remote Similarity	0.6792	NPC124554
Remote Similarity	0.6792	NPC471097
Remote Similarity	0.6792	NPC5864
Remote Similarity	0.6783	NPC477237
Remote Similarity	0.6774	NPC312315
Remote Similarity	0.6762	NPC13175
Remote Similarity	0.6762	NPC475791
Remote Similarity	0.6742	NPC470781
Remote Similarity	0.6729	NPC198344
Remote Similarity	0.6667	NPC124549
Remote Similarity	0.6667	NPC221764
Remote Similarity	0.6667	NPC477238
Remote Similarity	0.6667	NPC135539
Remote Similarity	0.6667	NPC196359
Remote Similarity	0.6667	NPC475758
Remote Similarity	0.6667	NPC78312
Remote Similarity	0.6637	NPC63191
Remote Similarity	0.6637	NPC471202
Remote Similarity	0.6636	NPC67009
Remote Similarity	0.6635	NPC134504
Remote Similarity	0.6635	NPC47076
Remote Similarity	0.6628	NPC160661
Remote Similarity	0.6598	NPC472351
Remote Similarity	0.6593	NPC209156
Remote Similarity	0.6593	NPC161774
Remote Similarity	0.6593	NPC256312
Remote Similarity	0.6593	NPC266888
Remote Similarity	0.6579	NPC259586
Remote Similarity	0.6556	NPC196007
Remote Similarity	0.6556	NPC76297
Remote Similarity	0.6556	NPC214532
Remote Similarity	0.6552	NPC128005
Remote Similarity	0.6552	NPC84182
Remote Similarity	0.6525	NPC315188
Remote Similarity	0.6522	NPC222481
Remote Similarity	0.6522	NPC470621
Remote Similarity	0.6512	NPC57420
Remote Similarity	0.6495	NPC235078
Remote Similarity	0.6486	NPC171734
Remote Similarity	0.646	NPC476875
Remote Similarity	0.6458	NPC23984
Remote Similarity	0.6458	NPC314466
Remote Similarity	0.6436	NPC322966
Remote Similarity	0.6422	NPC476877
Remote Similarity	0.6387	NPC160688
Remote Similarity	0.6379	NPC296043
Remote Similarity	0.6346	NPC301010
Remote Similarity	0.6325	NPC329216
Remote Similarity	0.6306	NPC476876
Remote Similarity	0.63	NPC469363
Remote Similarity	0.6286	NPC280066
Remote Similarity	0.625	NPC262615
Remote Similarity	0.6235	NPC254541
Remote Similarity	0.6235	NPC320598
Remote Similarity	0.623	NPC470653
Remote Similarity	0.623	NPC470650
Remote Similarity	0.623	NPC470654
Remote Similarity	0.6207	NPC243964
Remote Similarity	0.6167	NPC470652
Remote Similarity	0.6154	NPC476019
Remote Similarity	0.6154	NPC472579
Remote Similarity	0.6129	NPC29326
Remote Similarity	0.6129	NPC55274
Remote Similarity	0.6118	NPC11433
Remote Similarity	0.6118	NPC245346
Remote Similarity	0.6118	NPC176164
Remote Similarity	0.6118	NPC302003
Remote Similarity	0.6118	NPC189301
Remote Similarity	0.6102	NPC288109
Remote Similarity	0.6053	NPC207820
Remote Similarity	0.6044	NPC306696
Remote Similarity	0.6044	NPC107224
Remote Similarity	0.6044	NPC250953
Remote Similarity	0.6022	NPC328457
Remote Similarity	0.6016	NPC50520
Remote Similarity	0.6	NPC278209
Remote Similarity	0.5979	NPC37681
Remote Similarity	0.5955	NPC315744
Remote Similarity	0.59	NPC184473
Remote Similarity	0.59	NPC6902
Remote Similarity	0.59	NPC246005
Remote Similarity	0.59	NPC284456
Remote Similarity	0.5889	NPC472609
Remote Similarity	0.5887	NPC325750
Remote Similarity	0.5862	NPC321536
Remote Similarity	0.5843	NPC327252
Remote Similarity	0.584	NPC477518
Remote Similarity	0.584	NPC36254
Remote Similarity	0.5827	NPC470651
Remote Similarity	0.5827	NPC470655
Remote Similarity	0.5816	NPC477145
Remote Similarity	0.5816	NPC473741
Remote Similarity	0.5816	NPC191774
Remote Similarity	0.581	NPC155230
Remote Similarity	0.5806	NPC126779
Remote Similarity	0.5806	NPC133183
Remote Similarity	0.5806	NPC15864
Remote Similarity	0.5804	NPC188785
Remote Similarity	0.5795	NPC263207
Remote Similarity	0.5794	NPC309525
Remote Similarity	0.5794	NPC315237
Remote Similarity	0.5789	NPC315897
Remote Similarity	0.5789	NPC185084
Remote Similarity	0.5784	NPC95478
Remote Similarity	0.5784	NPC145748
Remote Similarity	0.5784	NPC155670
Remote Similarity	0.5765	NPC327831
Remote Similarity	0.5755	NPC477729
Remote Similarity	0.575	NPC472536
Remote Similarity	0.575	NPC103391
Remote Similarity	0.573	NPC314510
Remote Similarity	0.5728	NPC227051
Remote Similarity	0.5714	NPC128559
Remote Similarity	0.5714	NPC274499
Remote Similarity	0.5714	NPC333075
Remote Similarity	0.5714	NPC473495
Remote Similarity	0.5714	NPC8488
Remote Similarity	0.5699	NPC470110
Remote Similarity	0.5686	NPC477730
Remote Similarity	0.5682	NPC317143
Remote Similarity	0.5682	NPC292299
Remote Similarity	0.5682	NPC316826
Remote Similarity	0.5682	NPC327748
Remote Similarity	0.5682	NPC34838
Remote Similarity	0.5682	NPC321468
Remote Similarity	0.568	NPC273185
Remote Similarity	0.5678	NPC251122
Remote Similarity	0.5667	NPC105297
Remote Similarity	0.5657	NPC316242
Remote Similarity	0.5641	NPC296143
Remote Similarity	0.5641	NPC15413
Remote Similarity	0.5636	NPC469739
Remote Similarity	0.5625	NPC477643
Remote Similarity	0.5625	NPC320865
Remote Similarity	0.5625	NPC474468
Remote Similarity	0.5625	NPC477641
Remote Similarity	0.5618	NPC327170
Remote Similarity	0.5618	NPC143722
Remote Similarity	0.5618	NPC329564
Remote Similarity	0.5615	NPC313657
Remote Similarity	0.5614	NPC471258
Remote Similarity	0.5612	NPC315266
Remote Similarity	0.56	NPC478017
Remote Similarity	0.56	NPC315131
Remote Similarity	0.56	NPC315535

Drug Structure

NPD4261 OpenBabel08211704332D 42 42 0 0 1 0 0 0 0 0999 V2000 11.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 1.7321 -1.0000 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 4.3301 -1.5000 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 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 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 8.6603 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 0.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 6 15 1 0 0 0 0 7 22 1 0 0 0 0 8 25 1 0 0 0 0 9 16 1 0 0 0 0 10 26 1 0 0 0 0 11 23 2 3 0 0 0 11 27 1 0 0 0 0 12 5 1 6 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 13 9 1 6 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 10 1 1 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 15 20 1 6 0 0 0 15 25 1 0 0 0 0 16 28 2 0 0 0 0 16 29 1 0 0 0 0 17 22 2 3 0 0 0 17 30 1 0 0 0 0 18 24 2 3 0 0 0 18 31 1 0 0 0 0 19 25 1 0 0 0 0 19 32 2 0 0 0 0 20 33 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 31 41 1 0 0 0 0 34 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000875
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	487.23
ALogP	-4.7825
MLogP	2.12
XLogP	-4.591
HDA	14
HBD	7
Rotatable Bonds	23
TPSA	238.93
RO5 Violation	3