NPASS drugs

Drug Information

Drug ID:	NPD7720
Drug Name:	Tabimorelin
Molecular Formula:	C32H40N4O3
Canonical SMILES:	CN=C([C@H](N(C(=O)[C@H](N(C(=O)/C=C/CC(N)(C)C)C)Cc1ccc2c(c1)cccc2)C)Cc1ccccc1)O
Standard InCHI:	InChI=1S/C32H40N4O3/c1-32(2,33)19-11-16-29(37)35(4)28(22-24-17-18-25-14-9-10-15-26(25)20-24)31(39)36(5)27(30(38)34-3)21-23-12-7-6-8-13-23/h6-18,20,27-28H,19,21-22,33H2,1-5H3,(H,34,38)/b16-11+/t27-,28-/m1/s1
Standard InCHIKey:	WURGZWOTGMLDJP-ZCYANPAGSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7720

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	134
0.1-0.2	761
0.2-0.3	3165
0.3-0.4	11249
0.4-0.5	12420
0.5-0.6	2691
0.6-0.7	399
0.7-0.8	62
0.8-0.85	9
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	0.8456	NPC111428
Intermediate Similarity	0.8321	NPC473322
Intermediate Similarity	0.8209	NPC71684
Intermediate Similarity	0.812	NPC470546
Intermediate Similarity	0.8102	NPC101719
Intermediate Similarity	0.8071	NPC255447
Intermediate Similarity	0.8045	NPC470545
Intermediate Similarity	0.8029	NPC222466
Intermediate Similarity	0.8029	NPC22746
Intermediate Similarity	0.797	NPC239357
Intermediate Similarity	0.797	NPC470544
Intermediate Similarity	0.7862	NPC132636
Intermediate Similarity	0.7687	NPC33742
Intermediate Similarity	0.7643	NPC473003
Intermediate Similarity	0.7612	NPC35850
Intermediate Similarity	0.7612	NPC276949
Intermediate Similarity	0.7609	NPC200964
Intermediate Similarity	0.75	NPC469903
Intermediate Similarity	0.75	NPC200589
Intermediate Similarity	0.7467	NPC161069
Intermediate Similarity	0.7362	NPC469904
Intermediate Similarity	0.7325	NPC473002
Intermediate Similarity	0.7324	NPC6975
Intermediate Similarity	0.7319	NPC14672
Intermediate Similarity	0.7319	NPC285926
Intermediate Similarity	0.7319	NPC315276
Intermediate Similarity	0.7312	NPC469902
Intermediate Similarity	0.7308	NPC233702
Intermediate Similarity	0.7292	NPC477937
Intermediate Similarity	0.7273	NPC138775
Intermediate Similarity	0.7261	NPC122590
Intermediate Similarity	0.7259	NPC319579
Intermediate Similarity	0.7255	NPC209509
Intermediate Similarity	0.7241	NPC319766
Intermediate Similarity	0.7214	NPC220698
Intermediate Similarity	0.7211	NPC130309
Intermediate Similarity	0.72	NPC127741
Intermediate Similarity	0.7183	NPC202521
Intermediate Similarity	0.7179	NPC254798
Intermediate Similarity	0.7178	NPC223207
Intermediate Similarity	0.7171	NPC269398
Intermediate Similarity	0.7171	NPC263493
Intermediate Similarity	0.7161	NPC135121
Intermediate Similarity	0.7153	NPC474584
Intermediate Similarity	0.7143	NPC473418
Intermediate Similarity	0.7134	NPC304074
Intermediate Similarity	0.7134	NPC471771
Intermediate Similarity	0.7134	NPC290755
Intermediate Similarity	0.7124	NPC139326
Intermediate Similarity	0.7113	NPC476990
Intermediate Similarity	0.7101	NPC473001
Intermediate Similarity	0.7083	NPC46427
Intermediate Similarity	0.7073	NPC189116
Intermediate Similarity	0.707	NPC2501
Intermediate Similarity	0.7067	NPC248283
Intermediate Similarity	0.7055	NPC136453
Intermediate Similarity	0.7051	NPC16188
Intermediate Similarity	0.7047	NPC246913
Intermediate Similarity	0.7037	NPC319320
Intermediate Similarity	0.7037	NPC287757
Intermediate Similarity	0.7032	NPC5620
Intermediate Similarity	0.7032	NPC201244
Intermediate Similarity	0.7032	NPC477217
Intermediate Similarity	0.7027	NPC300315
Intermediate Similarity	0.7014	NPC252878
Intermediate Similarity	0.7007	NPC105114
Intermediate Similarity	0.7007	NPC89923
Intermediate Similarity	0.7007	NPC152850
Intermediate Similarity	0.7007	NPC239990
Intermediate Similarity	0.7007	NPC71933
Intermediate Similarity	0.7006	NPC105717
Remote Similarity	0.6994	NPC469243
Remote Similarity	0.6993	NPC27833
Remote Similarity	0.6993	NPC163392
Remote Similarity	0.6993	NPC239762
Remote Similarity	0.6988	NPC328649
Remote Similarity	0.6987	NPC262077
Remote Similarity	0.6974	NPC43755
Remote Similarity	0.6968	NPC476978
Remote Similarity	0.6968	NPC52748
Remote Similarity	0.6966	NPC175726
Remote Similarity	0.6966	NPC474082
Remote Similarity	0.6954	NPC474473
Remote Similarity	0.6954	NPC141050
Remote Similarity	0.6937	NPC473341
Remote Similarity	0.6933	NPC104345
Remote Similarity	0.6928	NPC470884
Remote Similarity	0.6928	NPC98424
Remote Similarity	0.6928	NPC92784
Remote Similarity	0.6928	NPC178662
Remote Similarity	0.6928	NPC476133
Remote Similarity	0.6923	NPC315266
Remote Similarity	0.6903	NPC197682
Remote Similarity	0.689	NPC471527
Remote Similarity	0.689	NPC475544
Remote Similarity	0.6887	NPC287401
Remote Similarity	0.6883	NPC476259
Remote Similarity	0.6883	NPC153007
Remote Similarity	0.6867	NPC157311
Remote Similarity	0.6867	NPC126458
Remote Similarity	0.6863	NPC471265
Remote Similarity	0.6863	NPC471264
Remote Similarity	0.6863	NPC68865
Remote Similarity	0.6855	NPC129666
Remote Similarity	0.6842	NPC196243
Remote Similarity	0.6839	NPC168113
Remote Similarity	0.6838	NPC45033
Remote Similarity	0.6838	NPC327481
Remote Similarity	0.6835	NPC329761
Remote Similarity	0.6835	NPC225648
Remote Similarity	0.6832	NPC202198
Remote Similarity	0.6832	NPC286551
Remote Similarity	0.6829	NPC469898
Remote Similarity	0.6821	NPC325479
Remote Similarity	0.6821	NPC8761
Remote Similarity	0.6821	NPC44805
Remote Similarity	0.6795	NPC176226
Remote Similarity	0.6792	NPC471821
Remote Similarity	0.6792	NPC471820
Remote Similarity	0.6788	NPC469901
Remote Similarity	0.6786	NPC141957
Remote Similarity	0.6774	NPC307357
Remote Similarity	0.6774	NPC46098
Remote Similarity	0.6774	NPC268841
Remote Similarity	0.6772	NPC314114
Remote Similarity	0.6768	NPC324850
Remote Similarity	0.6768	NPC197743
Remote Similarity	0.6768	NPC297145
Remote Similarity	0.6766	NPC63931
Remote Similarity	0.6765	NPC67043
Remote Similarity	0.6761	NPC473573
Remote Similarity	0.6757	NPC79698
Remote Similarity	0.6752	NPC315283
Remote Similarity	0.6752	NPC314388
Remote Similarity	0.6748	NPC473580
Remote Similarity	0.6747	NPC241794
Remote Similarity	0.6741	NPC164859
Remote Similarity	0.6736	NPC310467
Remote Similarity	0.6735	NPC35996
Remote Similarity	0.6733	NPC469666
Remote Similarity	0.6731	NPC469426
Remote Similarity	0.6731	NPC469427
Remote Similarity	0.6731	NPC476989
Remote Similarity	0.673	NPC311658
Remote Similarity	0.6715	NPC473498
Remote Similarity	0.6714	NPC329011
Remote Similarity	0.6711	NPC473962
Remote Similarity	0.6711	NPC119326
Remote Similarity	0.6711	NPC257390
Remote Similarity	0.671	NPC89489
Remote Similarity	0.6709	NPC471680
Remote Similarity	0.6709	NPC313867
Remote Similarity	0.6709	NPC316008
Remote Similarity	0.6708	NPC324081
Remote Similarity	0.6707	NPC471051
Remote Similarity	0.6707	NPC289776
Remote Similarity	0.6707	NPC133470
Remote Similarity	0.6707	NPC191863
Remote Similarity	0.6707	NPC471052
Remote Similarity	0.6707	NPC471053
Remote Similarity	0.6706	NPC198254
Remote Similarity	0.6706	NPC274198
Remote Similarity	0.669	NPC246904
Remote Similarity	0.6688	NPC468984
Remote Similarity	0.6688	NPC77905
Remote Similarity	0.6686	NPC158277
Remote Similarity	0.6667	NPC169328
Remote Similarity	0.6667	NPC314358
Remote Similarity	0.6647	NPC73644
Remote Similarity	0.6646	NPC13470
Remote Similarity	0.6644	NPC4974
Remote Similarity	0.6644	NPC47667
Remote Similarity	0.6643	NPC197470
Remote Similarity	0.6642	NPC12730
Remote Similarity	0.6628	NPC475532
Remote Similarity	0.6628	NPC306804
Remote Similarity	0.6627	NPC1390
Remote Similarity	0.6627	NPC62104
Remote Similarity	0.6625	NPC145113
Remote Similarity	0.6618	NPC471317
Remote Similarity	0.6618	NPC202613
Remote Similarity	0.6617	NPC311242
Remote Similarity	0.6617	NPC475439
Remote Similarity	0.6617	NPC473501
Remote Similarity	0.6608	NPC276506
Remote Similarity	0.6605	NPC7817
Remote Similarity	0.6605	NPC475168
Remote Similarity	0.6604	NPC322878
Remote Similarity	0.6603	NPC313694
Remote Similarity	0.6603	NPC77992
Remote Similarity	0.6603	NPC242159
Remote Similarity	0.6601	NPC246079
Remote Similarity	0.659	NPC164608
Remote Similarity	0.659	NPC159767
Remote Similarity	0.659	NPC165285
Remote Similarity	0.659	NPC155506
Remote Similarity	0.659	NPC326407
Remote Similarity	0.659	NPC317725
Remote Similarity	0.659	NPC477462
Remote Similarity	0.6584	NPC240848

Drug Structure

NPD7720 OpenBabel08211712032D 42 44 0 0 1 0 0 0 0 0999 V2000 1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 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 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 2 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 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -3.6340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 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 2.5981 -2.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -3.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 23 2 0 0 0 0 13 23 1 0 0 0 0 14 25 2 0 0 0 0 15 26 2 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 32 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 25 26 1 0 0 0 0 27 21 1 1 0 0 0 27 30 1 0 0 0 0 27 36 1 0 0 0 0 28 22 1 6 0 0 0 28 31 1 0 0 0 0 28 35 1 0 0 0 0 29 35 1 0 0 0 0 29 37 2 0 0 0 0 30 34 2 3 0 0 0 30 38 1 0 0 0 0 31 36 1 0 0 0 0 31 39 2 0 0 0 0 32 33 1 0 0 0 0 33 40 1 0 0 0 0 33 41 1 0 0 0 0 38 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000311
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	528.31
ALogP	-1.3023
MLogP	4.21
XLogP	8.916
HDA	7
HBD	2
Rotatable Bonds	20
TPSA	99.23
RO5 Violation	2