NPASS drugs

Drug Information

Drug ID:	NPD6045
Drug Name:	Mim-D3; Tavilermide
Molecular Formula:	C24H32N6O11
Canonical SMILES:	NCCCC[C@@H]1N=C(O)[C@H](CCC(=O)O)N=C(O)c2cc(ccc2OCC[C@H](N=C1O)C(=NCC(=O)O)O)N(=O)=O
Standard InCHI:	InChI=1S/C24H32N6O11/c25-9-2-1-3-15-23(37)29-17(22(36)26-12-20(33)34)8-10-41-18-6-4-13(30(39)40)11-14(18)21(35)27-16(24(38)28-15)5-7-19(31)32/h4,6,11,15-17H,1-3,5,7-10,12,25H2,(H,26,36)(H,27,35)(H,28,38)(H,29,37)(H,31,32)(H,33,34)/t15-,16-,17-/m0/s1
Standard InCHIKey:	DVJXNXPFYJIACK-ULQDDVLXSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6045

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	178
0.1-0.2	1188
0.2-0.3	6163
0.3-0.4	6610
0.4-0.5	7901
0.5-0.6	8514
0.6-0.7	326
0.7-0.8	10
0.8-0.85	0
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	0.7622	NPC469831
Intermediate Similarity	0.7394	NPC469829
Intermediate Similarity	0.7368	NPC469830
Intermediate Similarity	0.7283	NPC83241
Intermediate Similarity	0.7263	NPC477391
Intermediate Similarity	0.7204	NPC95412
Intermediate Similarity	0.712	NPC314861
Intermediate Similarity	0.7031	NPC315934
Intermediate Similarity	0.7031	NPC477392
Intermediate Similarity	0.7015	NPC214368
Remote Similarity	0.6947	NPC315631
Remote Similarity	0.6942	NPC471561
Remote Similarity	0.6941	NPC470392
Remote Similarity	0.6935	NPC127362
Remote Similarity	0.6935	NPC108847
Remote Similarity	0.6897	NPC311357
Remote Similarity	0.6882	NPC204179
Remote Similarity	0.6857	NPC316297
Remote Similarity	0.6857	NPC66191
Remote Similarity	0.6857	NPC91953
Remote Similarity	0.6857	NPC314817
Remote Similarity	0.6837	NPC232872
Remote Similarity	0.6836	NPC323798
Remote Similarity	0.6825	NPC310894
Remote Similarity	0.6811	NPC231862
Remote Similarity	0.6802	NPC91615
Remote Similarity	0.68	NPC197921
Remote Similarity	0.6794	NPC471532
Remote Similarity	0.6789	NPC225381
Remote Similarity	0.6774	NPC475983
Remote Similarity	0.6774	NPC57105
Remote Similarity	0.6771	NPC9475
Remote Similarity	0.6761	NPC469360
Remote Similarity	0.6745	NPC471531
Remote Similarity	0.6739	NPC207675
Remote Similarity	0.6739	NPC212699
Remote Similarity	0.6739	NPC56635
Remote Similarity	0.6733	NPC314948
Remote Similarity	0.6733	NPC478049
Remote Similarity	0.6722	NPC132771
Remote Similarity	0.6721	NPC123011
Remote Similarity	0.6721	NPC256689
Remote Similarity	0.672	NPC306366
Remote Similarity	0.6699	NPC473460
Remote Similarity	0.6667	NPC288305
Remote Similarity	0.6667	NPC314113
Remote Similarity	0.665	NPC28510
Remote Similarity	0.6632	NPC8467
Remote Similarity	0.6631	NPC19023
Remote Similarity	0.6596	NPC72291
Remote Similarity	0.6591	NPC316574
Remote Similarity	0.659	NPC326966
Remote Similarity	0.6587	NPC473422
Remote Similarity	0.6554	NPC469828
Remote Similarity	0.6552	NPC471953
Remote Similarity	0.6534	NPC122542
Remote Similarity	0.6534	NPC6570
Remote Similarity	0.6522	NPC472330
Remote Similarity	0.6522	NPC472329
Remote Similarity	0.6517	NPC474059
Remote Similarity	0.651	NPC471778
Remote Similarity	0.6494	NPC313466
Remote Similarity	0.6482	NPC299806
Remote Similarity	0.6482	NPC315542
Remote Similarity	0.648	NPC83289
Remote Similarity	0.648	NPC212850
Remote Similarity	0.648	NPC189724
Remote Similarity	0.6474	NPC139506
Remote Similarity	0.6474	NPC325651
Remote Similarity	0.6474	NPC292143
Remote Similarity	0.6457	NPC274732
Remote Similarity	0.6449	NPC477826
Remote Similarity	0.6449	NPC477827
Remote Similarity	0.6436	NPC283207
Remote Similarity	0.6425	NPC282087
Remote Similarity	0.6425	NPC241086
Remote Similarity	0.6425	NPC318028
Remote Similarity	0.6425	NPC318984
Remote Similarity	0.6425	NPC46009
Remote Similarity	0.6425	NPC317741
Remote Similarity	0.6425	NPC328137
Remote Similarity	0.6425	NPC259800
Remote Similarity	0.6422	NPC203972
Remote Similarity	0.6421	NPC199737
Remote Similarity	0.6421	NPC289776
Remote Similarity	0.6421	NPC191863
Remote Similarity	0.6421	NPC133470
Remote Similarity	0.642	NPC105541
Remote Similarity	0.6411	NPC474077
Remote Similarity	0.6404	NPC475411
Remote Similarity	0.6402	NPC326333
Remote Similarity	0.64	NPC313886
Remote Similarity	0.6398	NPC219383
Remote Similarity	0.6396	NPC316161
Remote Similarity	0.6393	NPC313414
Remote Similarity	0.6393	NPC17760
Remote Similarity	0.6387	NPC472923
Remote Similarity	0.6385	NPC477825
Remote Similarity	0.6373	NPC186617
Remote Similarity	0.636	NPC477587
Remote Similarity	0.636	NPC477589
Remote Similarity	0.6359	NPC245974
Remote Similarity	0.6354	NPC254700
Remote Similarity	0.6353	NPC27581
Remote Similarity	0.6344	NPC40209
Remote Similarity	0.6343	NPC326027
Remote Similarity	0.6341	NPC328763
Remote Similarity	0.634	NPC471568
Remote Similarity	0.634	NPC473693
Remote Similarity	0.6339	NPC247298
Remote Similarity	0.6333	NPC181526
Remote Similarity	0.6333	NPC326860
Remote Similarity	0.6333	NPC197239
Remote Similarity	0.6331	NPC17388
Remote Similarity	0.6331	NPC471308
Remote Similarity	0.6331	NPC53596
Remote Similarity	0.6331	NPC160120
Remote Similarity	0.6331	NPC289330
Remote Similarity	0.633	NPC477828
Remote Similarity	0.6325	NPC222982
Remote Similarity	0.6322	NPC296712
Remote Similarity	0.6313	NPC269750
Remote Similarity	0.6313	NPC194671
Remote Similarity	0.6313	NPC475421
Remote Similarity	0.6313	NPC159722
Remote Similarity	0.6308	NPC112336
Remote Similarity	0.6308	NPC474814
Remote Similarity	0.6304	NPC477588
Remote Similarity	0.6304	NPC477586
Remote Similarity	0.6304	NPC477585
Remote Similarity	0.6304	NPC477590
Remote Similarity	0.6303	NPC264782
Remote Similarity	0.6298	NPC477838
Remote Similarity	0.6298	NPC477837
Remote Similarity	0.6296	NPC10875
Remote Similarity	0.6296	NPC10730
Remote Similarity	0.6294	NPC168153
Remote Similarity	0.6263	NPC70549
Remote Similarity	0.6257	NPC159589
Remote Similarity	0.6257	NPC474862
Remote Similarity	0.6256	NPC196091
Remote Similarity	0.625	NPC314025
Remote Similarity	0.6244	NPC248822
Remote Similarity	0.6244	NPC158277
Remote Similarity	0.6244	NPC274268
Remote Similarity	0.6243	NPC314252
Remote Similarity	0.6237	NPC473502
Remote Similarity	0.6237	NPC238430
Remote Similarity	0.6235	NPC31314
Remote Similarity	0.623	NPC106183
Remote Similarity	0.6225	NPC295287
Remote Similarity	0.622	NPC323662
Remote Similarity	0.6219	NPC314213
Remote Similarity	0.6219	NPC314656
Remote Similarity	0.6219	NPC470903
Remote Similarity	0.6219	NPC167763
Remote Similarity	0.6219	NPC470112
Remote Similarity	0.6211	NPC112766
Remote Similarity	0.6211	NPC36836
Remote Similarity	0.6211	NPC227033
Remote Similarity	0.6211	NPC63370
Remote Similarity	0.62	NPC263507
Remote Similarity	0.62	NPC271958
Remote Similarity	0.62	NPC45112
Remote Similarity	0.62	NPC134413
Remote Similarity	0.6197	NPC14339
Remote Similarity	0.6193	NPC248670
Remote Similarity	0.6188	NPC320394
Remote Similarity	0.6188	NPC48202
Remote Similarity	0.6188	NPC315913
Remote Similarity	0.6186	NPC46679
Remote Similarity	0.6186	NPC61004
Remote Similarity	0.6182	NPC227553
Remote Similarity	0.6181	NPC474902
Remote Similarity	0.618	NPC97870
Remote Similarity	0.618	NPC307123
Remote Similarity	0.618	NPC247018
Remote Similarity	0.6176	NPC283760
Remote Similarity	0.6173	NPC475204
Remote Similarity	0.6173	NPC269383
Remote Similarity	0.6173	NPC151030
Remote Similarity	0.6173	NPC475123
Remote Similarity	0.6171	NPC476353
Remote Similarity	0.6169	NPC473404
Remote Similarity	0.6167	NPC64205
Remote Similarity	0.6166	NPC22014
Remote Similarity	0.6164	NPC290227
Remote Similarity	0.6162	NPC279871
Remote Similarity	0.6162	NPC471165
Remote Similarity	0.6162	NPC136951
Remote Similarity	0.6162	NPC97004
Remote Similarity	0.6162	NPC161155
Remote Similarity	0.6158	NPC235194
Remote Similarity	0.6157	NPC85661
Remote Similarity	0.6157	NPC477160
Remote Similarity	0.6157	NPC121510
Remote Similarity	0.6157	NPC171882
Remote Similarity	0.6154	NPC294516
Remote Similarity	0.6154	NPC107938
Remote Similarity	0.615	NPC221792

Drug Structure

NPD6045 OpenBabel08211708292D 49 50 0 0 1 0 0 0 0 0999 V2000 -1.7036 -0.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6785 -0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6795 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 -1.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 2.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 -2.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 3.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9732 -1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 3.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9085 5.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6795 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9474 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 0.9010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7568 -0.8460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7818 3.4254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9474 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 -3.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 5.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 -1.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 5.1526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -0.6235 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 -0.0000 2.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5455 0.4010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -3.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 -3.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 5.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0379 6.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2954 -0.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 4.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 2.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 -1.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5455 -0.5990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4115 0.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 2.8019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 -2.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6284 -0.9447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 -4.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 7.6314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2262 -0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 3.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 1.3904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 -2.3507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 9 1 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 25 1 0 0 0 0 10 41 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 20 1 0 0 0 0 12 26 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 3 1 1 0 0 0 15 23 1 0 0 0 0 15 28 1 0 0 0 0 16 5 1 1 0 0 0 16 24 1 0 0 0 0 16 27 1 0 0 0 0 17 22 1 6 0 0 0 17 29 1 0 0 0 0 18 41 1 0 0 0 0 19 31 2 0 0 0 0 19 32 1 0 0 0 0 20 33 2 0 0 0 0 20 34 1 0 0 0 0 21 27 2 3 0 0 0 21 35 1 0 0 0 0 22 26 2 3 0 0 0 22 36 1 0 0 0 0 23 29 2 3 0 0 0 23 37 1 0 0 0 0 24 28 2 3 0 0 0 24 38 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 30 39 2 0 0 0 0 30 40 2 0 0 0 0 32 44 1 0 0 0 0 34 45 1 0 0 0 0 35 46 1 0 0 0 0 36 47 1 0 0 0 0 37 48 1 0 0 0 0 38 49 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011124
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	580.21
ALogP	-3.105
MLogP	2.23
XLogP	-2.737
HDA	13
HBD	7
Rotatable Bonds	19
TPSA	283.35
RO5 Violation	3