NPASS drugs

Drug Information

Drug ID:	NPD6738
Drug Name:	SMP-986
Molecular Formula:	C27H26F3N3O2
Canonical SMILES:	OC1=Nc2ccccc2[C@@H](N1C1CCN(CC1)Cc1cccc(c1)OC(F)(F)F)c1ccccc1
Standard InCHI:	InChI=1S/C27H26F3N3O2/c28-27(29,30)35-22-10-6-7-19(17-22)18-32-15-13-21(14-16-32)33-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)31-26(33)34/h1-12,17,21,25H,13-16,18H2,(H,31,34)/t25-/m0/s1
Standard InCHIKey:	IJUMFEAYOMCXAQ-VWLOTQADSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6738

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	301
0.1-0.2	1643
0.2-0.3	9961
0.3-0.4	2716
0.4-0.5	10603
0.5-0.6	4797
0.6-0.7	851
0.7-0.8	18
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	0.7442	NPC85482
Intermediate Similarity	0.7338	NPC471321
Intermediate Similarity	0.7338	NPC471306
Intermediate Similarity	0.7262	NPC315257
Intermediate Similarity	0.7193	NPC315498
Intermediate Similarity	0.7193	NPC230942
Intermediate Similarity	0.7175	NPC285941
Intermediate Similarity	0.7104	NPC477186
Intermediate Similarity	0.7097	NPC198401
Intermediate Similarity	0.7088	NPC33902
Intermediate Similarity	0.7088	NPC276674
Intermediate Similarity	0.7059	NPC471314
Intermediate Similarity	0.7059	NPC471315
Intermediate Similarity	0.7055	NPC470925
Intermediate Similarity	0.7035	NPC93653
Intermediate Similarity	0.7011	NPC70172
Intermediate Similarity	0.7011	NPC24954
Intermediate Similarity	0.7006	NPC144863
Remote Similarity	0.6994	NPC314682
Remote Similarity	0.6988	NPC185838
Remote Similarity	0.6961	NPC190461
Remote Similarity	0.6951	NPC328750
Remote Similarity	0.6951	NPC188163
Remote Similarity	0.6951	NPC474915
Remote Similarity	0.6951	NPC213206
Remote Similarity	0.6941	NPC476568
Remote Similarity	0.6923	NPC92541
Remote Similarity	0.6919	NPC320088
Remote Similarity	0.6906	NPC287588
Remote Similarity	0.6905	NPC476151
Remote Similarity	0.6905	NPC90844
Remote Similarity	0.6905	NPC253883
Remote Similarity	0.6905	NPC191376
Remote Similarity	0.6905	NPC95075
Remote Similarity	0.6905	NPC179825
Remote Similarity	0.6905	NPC321505
Remote Similarity	0.6901	NPC26601
Remote Similarity	0.6897	NPC216816
Remote Similarity	0.6879	NPC25084
Remote Similarity	0.6879	NPC247639
Remote Similarity	0.6875	NPC118419
Remote Similarity	0.6871	NPC193528
Remote Similarity	0.6867	NPC476567
Remote Similarity	0.6867	NPC136860
Remote Similarity	0.6867	NPC128019
Remote Similarity	0.6864	NPC147390
Remote Similarity	0.6864	NPC246587
Remote Similarity	0.6864	NPC135538
Remote Similarity	0.6864	NPC476571
Remote Similarity	0.6864	NPC428
Remote Similarity	0.6864	NPC24233
Remote Similarity	0.686	NPC10875
Remote Similarity	0.686	NPC10730
Remote Similarity	0.6848	NPC249405
Remote Similarity	0.6842	NPC326316
Remote Similarity	0.6842	NPC81733
Remote Similarity	0.6835	NPC172403
Remote Similarity	0.6832	NPC325568
Remote Similarity	0.6824	NPC477565
Remote Similarity	0.6824	NPC103379
Remote Similarity	0.6824	NPC219162
Remote Similarity	0.6821	NPC93593
Remote Similarity	0.6816	NPC66573
Remote Similarity	0.6816	NPC477185
Remote Similarity	0.6805	NPC16107
Remote Similarity	0.6805	NPC51957
Remote Similarity	0.6805	NPC210437
Remote Similarity	0.6805	NPC106295
Remote Similarity	0.6805	NPC476144
Remote Similarity	0.6798	NPC250846
Remote Similarity	0.6798	NPC317272
Remote Similarity	0.6798	NPC42549
Remote Similarity	0.6798	NPC268503
Remote Similarity	0.6798	NPC256012
Remote Similarity	0.6798	NPC240841
Remote Similarity	0.6796	NPC477187
Remote Similarity	0.6793	NPC179704
Remote Similarity	0.6791	NPC474904
Remote Similarity	0.6784	NPC192768
Remote Similarity	0.6784	NPC97221
Remote Similarity	0.6784	NPC220858
Remote Similarity	0.6784	NPC13397
Remote Similarity	0.6784	NPC88249
Remote Similarity	0.6784	NPC151895
Remote Similarity	0.6778	NPC312872
Remote Similarity	0.6774	NPC21425
Remote Similarity	0.6765	NPC7467
Remote Similarity	0.6761	NPC166014
Remote Similarity	0.6761	NPC27410
Remote Similarity	0.676	NPC471604
Remote Similarity	0.6753	NPC160120
Remote Similarity	0.6753	NPC471308
Remote Similarity	0.6753	NPC17388
Remote Similarity	0.6753	NPC52801
Remote Similarity	0.6753	NPC53596
Remote Similarity	0.6753	NPC289330
Remote Similarity	0.6748	NPC11147
Remote Similarity	0.6742	NPC169743
Remote Similarity	0.674	NPC473432
Remote Similarity	0.6736	NPC127178
Remote Similarity	0.6725	NPC60538
Remote Similarity	0.6725	NPC207824
Remote Similarity	0.6724	NPC278799
Remote Similarity	0.6724	NPC276588
Remote Similarity	0.6724	NPC207757
Remote Similarity	0.6724	NPC54379
Remote Similarity	0.6724	NPC2413
Remote Similarity	0.6724	NPC189266
Remote Similarity	0.6724	NPC26850
Remote Similarity	0.6724	NPC184026
Remote Similarity	0.6724	NPC5238
Remote Similarity	0.6724	NPC249797
Remote Similarity	0.6724	NPC193949
Remote Similarity	0.6724	NPC110416
Remote Similarity	0.6724	NPC172765
Remote Similarity	0.6724	NPC204828
Remote Similarity	0.6724	NPC127674
Remote Similarity	0.6724	NPC39701
Remote Similarity	0.6724	NPC469817
Remote Similarity	0.6724	NPC295691
Remote Similarity	0.672	NPC79213
Remote Similarity	0.6705	NPC221864
Remote Similarity	0.6702	NPC312531
Remote Similarity	0.6701	NPC16249
Remote Similarity	0.6687	NPC226662
Remote Similarity	0.6686	NPC9373
Remote Similarity	0.6686	NPC29647
Remote Similarity	0.6685	NPC475393
Remote Similarity	0.6685	NPC1229
Remote Similarity	0.6685	NPC233650
Remote Similarity	0.6684	NPC203972
Remote Similarity	0.6667	NPC271388
Remote Similarity	0.6667	NPC130941
Remote Similarity	0.6667	NPC205255
Remote Similarity	0.6667	NPC230956
Remote Similarity	0.6667	NPC119649
Remote Similarity	0.6667	NPC235143
Remote Similarity	0.6667	NPC475959
Remote Similarity	0.6649	NPC25897
Remote Similarity	0.6648	NPC79328
Remote Similarity	0.6648	NPC134858
Remote Similarity	0.6648	NPC476572
Remote Similarity	0.6647	NPC277669
Remote Similarity	0.6647	NPC76213
Remote Similarity	0.6646	NPC237227
Remote Similarity	0.6632	NPC17677
Remote Similarity	0.663	NPC85613
Remote Similarity	0.6629	NPC76079
Remote Similarity	0.6629	NPC123323
Remote Similarity	0.6629	NPC80129
Remote Similarity	0.6629	NPC80759
Remote Similarity	0.6629	NPC325871
Remote Similarity	0.6629	NPC99659
Remote Similarity	0.6629	NPC79402
Remote Similarity	0.6629	NPC187022
Remote Similarity	0.6613	NPC195538
Remote Similarity	0.6609	NPC476580
Remote Similarity	0.6599	NPC329708
Remote Similarity	0.6599	NPC118832
Remote Similarity	0.6599	NPC47059
Remote Similarity	0.6599	NPC165349
Remote Similarity	0.6599	NPC264166
Remote Similarity	0.6599	NPC274291
Remote Similarity	0.6597	NPC78284
Remote Similarity	0.6592	NPC324144
Remote Similarity	0.6591	NPC203784
Remote Similarity	0.6591	NPC126519
Remote Similarity	0.6591	NPC170503
Remote Similarity	0.6591	NPC186063
Remote Similarity	0.6582	NPC217277
Remote Similarity	0.6578	NPC476202
Remote Similarity	0.6575	NPC145832
Remote Similarity	0.6575	NPC158376
Remote Similarity	0.6575	NPC117188
Remote Similarity	0.6575	NPC205421
Remote Similarity	0.6575	NPC474931
Remote Similarity	0.6575	NPC306555
Remote Similarity	0.6575	NPC210140
Remote Similarity	0.6575	NPC150879
Remote Similarity	0.6575	NPC298979
Remote Similarity	0.6575	NPC81218
Remote Similarity	0.6575	NPC12053
Remote Similarity	0.6573	NPC232924
Remote Similarity	0.6573	NPC266753
Remote Similarity	0.6573	NPC306902
Remote Similarity	0.6573	NPC477559
Remote Similarity	0.6573	NPC160298
Remote Similarity	0.6571	NPC2295
Remote Similarity	0.6571	NPC477564
Remote Similarity	0.6566	NPC472111
Remote Similarity	0.6561	NPC217294
Remote Similarity	0.6559	NPC98197
Remote Similarity	0.6558	NPC323948
Remote Similarity	0.6557	NPC475215
Remote Similarity	0.6557	NPC108434
Remote Similarity	0.6556	NPC13504
Remote Similarity	0.6556	NPC136508
Remote Similarity	0.6556	NPC78222
Remote Similarity	0.6556	NPC4138
Remote Similarity	0.6556	NPC477563

Drug Structure

NPD6738 OpenBabel08211710072D 36 40 0 0 1 0 0 0 0 0999 V2000 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -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 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 0.8660 -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 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 0.8660 1.5000 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 1.7321 2.0000 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 3.4641 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 0.8660 -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 6.0622 1.5000 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 -1.7321 -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 1 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 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 19 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 10 22 2 0 0 0 0 11 23 2 0 0 0 0 12 24 2 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 32 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 21 33 1 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 1 0 0 0 0 25 20 1 1 0 0 0 25 33 1 0 0 0 0 26 31 2 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 35 1 0 0 0 0 34 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010599
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	481.20
ALogP	1.3812
MLogP	3.55
XLogP	9.328
HDA	4
HBD	1
Rotatable Bonds	10
TPSA	48.3
RO5 Violation	1