NPASS drugs

Drug Information

Drug ID:	NPD2683
Drug Name:	posatirelin
Molecular Formula:	C17H28N4O4
Canonical SMILES:	CC(C[C@@H](C(=O)N1CCC[C@H]1C(=N)O)N=C([C@@H]1CCCC(=N1)O)O)C
Standard InCHI:	InChI=1S/C17H28N4O4/c1-10(2)9-12(17(25)21-8-4-6-13(21)15(18)23)20-16(24)11-5-3-7-14(22)19-11/h10-13H,3-9H2,1-2H3,(H2,18,23)(H,19,22)(H,20,24)/t11-,12-,13-/m0/s1
Standard InCHIKey:	DPNGIIPSQYKWQA-AVGNSLFASA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2683

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	57
0.1-0.2	10307
0.2-0.3	15845
0.3-0.4	3372
0.4-0.5	955
0.5-0.6	255
0.6-0.7	62
0.7-0.8	26
0.8-0.85	4
0.85-0.9	7
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	0.8933	NPC256312
High Similarity	0.8933	NPC266888
High Similarity	0.8933	NPC161774
High Similarity	0.8684	NPC209156
High Similarity	0.8667	NPC196007
High Similarity	0.8667	NPC214532
High Similarity	0.8667	NPC76297
Intermediate Similarity	0.8375	NPC312315
Intermediate Similarity	0.8171	NPC470783
Intermediate Similarity	0.8	NPC84182
Intermediate Similarity	0.8	NPC128005
Intermediate Similarity	0.7711	NPC31756
Intermediate Similarity	0.7619	NPC476156
Intermediate Similarity	0.7619	NPC476117
Intermediate Similarity	0.7619	NPC476243
Intermediate Similarity	0.7619	NPC476137
Intermediate Similarity	0.76	NPC243964
Intermediate Similarity	0.7529	NPC476302
Intermediate Similarity	0.7471	NPC472351
Intermediate Similarity	0.7442	NPC53858
Intermediate Similarity	0.7442	NPC84128
Intermediate Similarity	0.7439	NPC327272
Intermediate Similarity	0.7363	NPC475801
Intermediate Similarity	0.7363	NPC474593
Intermediate Similarity	0.7326	NPC23984
Intermediate Similarity	0.7317	NPC126186
Intermediate Similarity	0.7303	NPC477539
Intermediate Similarity	0.7284	NPC470781
Intermediate Similarity	0.7283	NPC474576
Intermediate Similarity	0.7263	NPC47076
Intermediate Similarity	0.7263	NPC134504
Intermediate Similarity	0.7253	NPC275715
Intermediate Similarity	0.7204	NPC173763
Intermediate Similarity	0.7204	NPC62263
Intermediate Similarity	0.7204	NPC471098
Intermediate Similarity	0.7143	NPC470782
Intermediate Similarity	0.7059	NPC59867
Remote Similarity	0.6979	NPC117829
Remote Similarity	0.6966	NPC235078
Remote Similarity	0.6947	NPC301010
Remote Similarity	0.6932	NPC475542
Remote Similarity	0.6931	NPC128303
Remote Similarity	0.6915	NPC477538
Remote Similarity	0.6875	NPC280066
Remote Similarity	0.6863	NPC241394
Remote Similarity	0.6854	NPC184473
Remote Similarity	0.6829	NPC322274
Remote Similarity	0.6795	NPC314510
Remote Similarity	0.6768	NPC220234
Remote Similarity	0.6735	NPC473597
Remote Similarity	0.6667	NPC476877
Remote Similarity	0.6667	NPC6902
Remote Similarity	0.6667	NPC287693
Remote Similarity	0.66	NPC475440
Remote Similarity	0.66	NPC475188
Remote Similarity	0.6569	NPC5864
Remote Similarity	0.6569	NPC301148
Remote Similarity	0.6569	NPC124554
Remote Similarity	0.6538	NPC476876
Remote Similarity	0.6512	NPC320221
Remote Similarity	0.6505	NPC198344
Remote Similarity	0.6484	NPC284456
Remote Similarity	0.6442	NPC323720
Remote Similarity	0.6442	NPC124549
Remote Similarity	0.6436	NPC475758
Remote Similarity	0.6421	NPC473495
Remote Similarity	0.6415	NPC207820
Remote Similarity	0.6408	NPC475149
Remote Similarity	0.6408	NPC471097
Remote Similarity	0.6373	NPC13175
Remote Similarity	0.6373	NPC475791
Remote Similarity	0.631	NPC250953
Remote Similarity	0.6306	NPC296043
Remote Similarity	0.6273	NPC63191
Remote Similarity	0.6273	NPC471202
Remote Similarity	0.6262	NPC171734
Remote Similarity	0.6262	NPC67009
Remote Similarity	0.625	NPC329216
Remote Similarity	0.6239	NPC476875
Remote Similarity	0.6226	NPC475637
Remote Similarity	0.622	NPC57420
Remote Similarity	0.6207	NPC315897
Remote Similarity	0.6186	NPC322966
Remote Similarity	0.6174	NPC160688
Remote Similarity	0.6162	NPC315237
Remote Similarity	0.6125	NPC327748
Remote Similarity	0.6125	NPC321468
Remote Similarity	0.6087	NPC470652
Remote Similarity	0.6076	NPC317147
Remote Similarity	0.6049	NPC329564
Remote Similarity	0.6049	NPC327170
Remote Similarity	0.6044	NPC191774
Remote Similarity	0.6034	NPC315188
Remote Similarity	0.602	NPC155230
Remote Similarity	0.6017	NPC470654
Remote Similarity	0.6017	NPC470650
Remote Similarity	0.6017	NPC470653
Remote Similarity	0.6	NPC470109
Remote Similarity	0.6	NPC469899
Remote Similarity	0.5952	NPC262615
Remote Similarity	0.5941	NPC38172
Remote Similarity	0.5932	NPC50520
Remote Similarity	0.593	NPC470110
Remote Similarity	0.593	NPC306696
Remote Similarity	0.5926	NPC317143
Remote Similarity	0.5926	NPC316826
Remote Similarity	0.5926	NPC320598
Remote Similarity	0.5926	NPC254541
Remote Similarity	0.5904	NPC105297
Remote Similarity	0.59	NPC476019
Remote Similarity	0.5882	NPC470108
Remote Similarity	0.5877	NPC288109
Remote Similarity	0.5875	NPC318260
Remote Similarity	0.5867	NPC87359
Remote Similarity	0.5867	NPC180402
Remote Similarity	0.5862	NPC15864
Remote Similarity	0.5847	NPC200964
Remote Similarity	0.5833	NPC6975
Remote Similarity	0.5802	NPC176164
Remote Similarity	0.5802	NPC189301
Remote Similarity	0.5795	NPC478256
Remote Similarity	0.5789	NPC80350
Remote Similarity	0.5765	NPC128559
Remote Similarity	0.5758	NPC324506
Remote Similarity	0.575	NPC477518
Remote Similarity	0.5738	NPC470651
Remote Similarity	0.5738	NPC470655
Remote Similarity	0.5732	NPC292299
Remote Similarity	0.5732	NPC34838
Remote Similarity	0.5726	NPC477237
Remote Similarity	0.5699	NPC325902
Remote Similarity	0.5699	NPC37681
Remote Similarity	0.5679	NPC278209
Remote Similarity	0.5673	NPC469739
Remote Similarity	0.5667	NPC202521
Remote Similarity	0.5667	NPC29326
Remote Similarity	0.5663	NPC263207
Remote Similarity	0.5641	NPC322946
Remote Similarity	0.5641	NPC285926
Remote Similarity	0.5641	NPC14672
Remote Similarity	0.5641	NPC471131
Remote Similarity	0.5641	NPC315276
Remote Similarity	0.563	NPC477238
Remote Similarity	0.5625	NPC246005
Remote Similarity	0.5603	NPC473819

Drug Structure

NPD2683 OpenBabel08211702172D 29 30 0 0 1 0 0 0 0 0999 V2000 -3.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0388 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0388 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0000 -1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0878 -0.0570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7788 0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 1.1020 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 -2.0000 -1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4479 1.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1389 2.5882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 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 5 11 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 11 16 1 1 0 0 0 11 19 1 0 0 0 0 12 9 1 1 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 1 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 20 2 3 0 0 0 16 24 1 0 0 0 0 17 21 1 0 0 0 0 17 25 2 0 0 0 0 18 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016300
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	352.21
ALogP	-1.628
MLogP	2.45
XLogP	1.353
HDA	8
HBD	4
Rotatable Bonds	12
TPSA	129.57
RO5 Violation	0