NPASS drugs

Drug Information

Drug ID:	NPD7123
Drug Name:	second-generation cannabinoids (pain/autoimmune), Pharmos
Molecular Formula:	C28H40N2O2
Canonical SMILES:	CCCCCCC(c1cc(O)c2c(c1)OC([C@@H]1[C@@H]2CC(=CC1)Cn1cccn1)(C)C)(C)C
Standard InCHI:	InChI=1S/C28H40N2O2/c1-6-7-8-9-13-27(2,3)21-17-24(31)26-22-16-20(19-30-15-10-14-29-30)11-12-23(22)28(4,5)32-25(26)18-21/h10-11,14-15,17-18,22-23,31H,6-9,12-13,16,19H2,1-5H3/t22-,23-/m0/s1
Standard InCHIKey:	RCJNCCRIOFZSAV-GOTSBHOMSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7123

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	387
0.1-0.2	1450
0.2-0.3	6016
0.3-0.4	6741
0.4-0.5	7508
0.5-0.6	8249
0.6-0.7	530
0.7-0.8	9
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	0.7588	NPC289786
Intermediate Similarity	0.734	NPC194967
Intermediate Similarity	0.7255	NPC473053
Intermediate Similarity	0.722	NPC224928
Intermediate Similarity	0.7091	NPC122463
Intermediate Similarity	0.7087	NPC472193
Intermediate Similarity	0.7064	NPC473822
Intermediate Similarity	0.7035	NPC255800
Intermediate Similarity	0.7035	NPC96584
Remote Similarity	0.6947	NPC201508
Remote Similarity	0.6923	NPC174049
Remote Similarity	0.6907	NPC473057
Remote Similarity	0.6901	NPC210256
Remote Similarity	0.6863	NPC61350
Remote Similarity	0.6837	NPC108469
Remote Similarity	0.6822	NPC264166
Remote Similarity	0.6822	NPC274291
Remote Similarity	0.6822	NPC329708
Remote Similarity	0.6822	NPC165349
Remote Similarity	0.6822	NPC47059
Remote Similarity	0.6822	NPC118832
Remote Similarity	0.6812	NPC469390
Remote Similarity	0.6786	NPC471178
Remote Similarity	0.6777	NPC127085
Remote Similarity	0.6776	NPC469440
Remote Similarity	0.6769	NPC471177
Remote Similarity	0.6769	NPC59779
Remote Similarity	0.6769	NPC124542
Remote Similarity	0.6767	NPC11408
Remote Similarity	0.6754	NPC469792
Remote Similarity	0.6709	NPC217554
Remote Similarity	0.6667	NPC137929
Remote Similarity	0.6667	NPC164374
Remote Similarity	0.6667	NPC470474
Remote Similarity	0.6624	NPC148896
Remote Similarity	0.6624	NPC471013
Remote Similarity	0.6624	NPC284141
Remote Similarity	0.6624	NPC180668
Remote Similarity	0.6619	NPC114335
Remote Similarity	0.6619	NPC280964
Remote Similarity	0.6619	NPC141915
Remote Similarity	0.6588	NPC307963
Remote Similarity	0.656	NPC472111
Remote Similarity	0.6544	NPC475774
Remote Similarity	0.6532	NPC251160
Remote Similarity	0.653	NPC475835
Remote Similarity	0.6527	NPC475533
Remote Similarity	0.6524	NPC180504
Remote Similarity	0.6515	NPC10904
Remote Similarity	0.6507	NPC66083
Remote Similarity	0.65	NPC475315
Remote Similarity	0.65	NPC470931
Remote Similarity	0.65	NPC324619
Remote Similarity	0.6494	NPC476997
Remote Similarity	0.6482	NPC97367
Remote Similarity	0.6481	NPC471004
Remote Similarity	0.648	NPC96940
Remote Similarity	0.6476	NPC54066
Remote Similarity	0.6471	NPC288943
Remote Similarity	0.6471	NPC48042
Remote Similarity	0.6471	NPC472550
Remote Similarity	0.6471	NPC304179
Remote Similarity	0.6466	NPC476998
Remote Similarity	0.6466	NPC476996
Remote Similarity	0.6462	NPC195268
Remote Similarity	0.6462	NPC133140
Remote Similarity	0.6457	NPC112206
Remote Similarity	0.6457	NPC202605
Remote Similarity	0.6457	NPC292517
Remote Similarity	0.6449	NPC251090
Remote Similarity	0.6448	NPC222108
Remote Similarity	0.6448	NPC96719
Remote Similarity	0.6447	NPC310118
Remote Similarity	0.6445	NPC76748
Remote Similarity	0.6445	NPC3715
Remote Similarity	0.6444	NPC30570
Remote Similarity	0.6441	NPC11464
Remote Similarity	0.6439	NPC283152
Remote Similarity	0.6435	NPC287437
Remote Similarity	0.6434	NPC471015
Remote Similarity	0.6429	NPC266931
Remote Similarity	0.6422	NPC476994
Remote Similarity	0.6416	NPC206343
Remote Similarity	0.6416	NPC162812
Remote Similarity	0.6416	NPC477908
Remote Similarity	0.6415	NPC92111
Remote Similarity	0.6413	NPC208284
Remote Similarity	0.6398	NPC296527
Remote Similarity	0.6384	NPC472553
Remote Similarity	0.638	NPC193238
Remote Similarity	0.6375	NPC15406
Remote Similarity	0.6373	NPC471294
Remote Similarity	0.6372	NPC42678
Remote Similarity	0.6372	NPC470799
Remote Similarity	0.6372	NPC477907
Remote Similarity	0.6372	NPC477910
Remote Similarity	0.6372	NPC8022
Remote Similarity	0.6372	NPC477909
Remote Similarity	0.6368	NPC290689
Remote Similarity	0.636	NPC472555
Remote Similarity	0.636	NPC216428
Remote Similarity	0.6359	NPC472796
Remote Similarity	0.6359	NPC472795
Remote Similarity	0.6359	NPC16577
Remote Similarity	0.6356	NPC478074
Remote Similarity	0.6355	NPC279401
Remote Similarity	0.6355	NPC79293
Remote Similarity	0.6355	NPC103230
Remote Similarity	0.6352	NPC183537
Remote Similarity	0.6351	NPC63041
Remote Similarity	0.6348	NPC477911
Remote Similarity	0.6347	NPC291535
Remote Similarity	0.6347	NPC475085
Remote Similarity	0.6347	NPC475112
Remote Similarity	0.6344	NPC6981
Remote Similarity	0.6343	NPC234318
Remote Similarity	0.6341	NPC475301
Remote Similarity	0.6341	NPC85879
Remote Similarity	0.6341	NPC53255
Remote Similarity	0.6341	NPC326930
Remote Similarity	0.6335	NPC470164
Remote Similarity	0.6335	NPC323345
Remote Similarity	0.6333	NPC314002
Remote Similarity	0.633	NPC477019
Remote Similarity	0.6327	NPC228331
Remote Similarity	0.6327	NPC319128
Remote Similarity	0.6318	NPC235143
Remote Similarity	0.6318	NPC205255
Remote Similarity	0.6318	NPC230956
Remote Similarity	0.6318	NPC119649
Remote Similarity	0.6318	NPC271388
Remote Similarity	0.6316	NPC294579
Remote Similarity	0.6316	NPC62367
Remote Similarity	0.6316	NPC144779
Remote Similarity	0.6316	NPC13603
Remote Similarity	0.6309	NPC110151
Remote Similarity	0.6308	NPC99666
Remote Similarity	0.6308	NPC318805
Remote Similarity	0.6308	NPC41122
Remote Similarity	0.6305	NPC470936
Remote Similarity	0.6304	NPC477912
Remote Similarity	0.6304	NPC211179
Remote Similarity	0.6304	NPC38604
Remote Similarity	0.6303	NPC171171
Remote Similarity	0.63	NPC195766
Remote Similarity	0.63	NPC470306
Remote Similarity	0.63	NPC206736
Remote Similarity	0.6293	NPC474881
Remote Similarity	0.6293	NPC473449
Remote Similarity	0.629	NPC476581
Remote Similarity	0.629	NPC472590
Remote Similarity	0.629	NPC36229
Remote Similarity	0.629	NPC16452
Remote Similarity	0.6288	NPC84815
Remote Similarity	0.6288	NPC301368
Remote Similarity	0.6287	NPC79402
Remote Similarity	0.6287	NPC80759
Remote Similarity	0.6286	NPC204717
Remote Similarity	0.6286	NPC77878
Remote Similarity	0.6279	NPC329541
Remote Similarity	0.6279	NPC476565
Remote Similarity	0.6278	NPC476465
Remote Similarity	0.6277	NPC118121
Remote Similarity	0.6275	NPC90984
Remote Similarity	0.6272	NPC475408
Remote Similarity	0.6272	NPC471016
Remote Similarity	0.6272	NPC471014
Remote Similarity	0.6269	NPC177404
Remote Similarity	0.6269	NPC221864
Remote Similarity	0.6266	NPC148860
Remote Similarity	0.6262	NPC475411
Remote Similarity	0.6261	NPC469439
Remote Similarity	0.6261	NPC475841
Remote Similarity	0.6261	NPC474145
Remote Similarity	0.6257	NPC469611
Remote Similarity	0.6256	NPC176538
Remote Similarity	0.6255	NPC328928
Remote Similarity	0.6255	NPC471978
Remote Similarity	0.625	NPC46978
Remote Similarity	0.625	NPC85381
Remote Similarity	0.6245	NPC204446
Remote Similarity	0.6245	NPC173080
Remote Similarity	0.624	NPC473833
Remote Similarity	0.6239	NPC202768
Remote Similarity	0.6239	NPC316981
Remote Similarity	0.6239	NPC48353
Remote Similarity	0.6239	NPC26679
Remote Similarity	0.6239	NPC296482
Remote Similarity	0.6239	NPC53069
Remote Similarity	0.6238	NPC220765
Remote Similarity	0.6234	NPC476995
Remote Similarity	0.6233	NPC223236
Remote Similarity	0.6233	NPC259350
Remote Similarity	0.6228	NPC288349
Remote Similarity	0.6224	NPC81175
Remote Similarity	0.6223	NPC477902
Remote Similarity	0.6223	NPC469610
Remote Similarity	0.6222	NPC218753
Remote Similarity	0.6218	NPC90875
Remote Similarity	0.6217	NPC213530

Drug Structure

NPD7123 OpenBabel08211711362D 33 36 0 0 1 0 0 0 0 0999 V2000 6.0622 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 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 2.5981 -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 -1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 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 5.1962 2.0000 0.0000 C 0 0 0 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 0.8660 0.5000 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 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 1 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 -0.0000 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 6.9282 2.0000 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 -0.9135 0.4067 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 3.4641 2.0000 0.0000 O 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 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 13 27 1 0 0 0 0 14 29 2 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 25 2 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 21 27 1 0 0 0 0 22 16 1 6 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 12 1 1 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 31 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005445
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	436.31
ALogP	0.1958
MLogP	4.1
XLogP	7.276
HDA	2
HBD	1
Rotatable Bonds	14
TPSA	47.28
RO5 Violation	1