NPASS drugs

Drug Information

Drug ID:	NPD7262
Drug Name:	SUN-N8075
Molecular Formula:	C29H36FN3O2
Canonical SMILES:	O[C@@H](CN1CCN(CC1)c1ccc(cc1)Cc1ccc(cc1)F)COc1cc(C)c(c(c1C)C)N
Standard InCHI:	InChI=1S/C29H36FN3O2/c1-20-16-28(21(2)22(3)29(20)31)35-19-27(34)18-32-12-14-33(15-13-32)26-10-6-24(7-11-26)17-23-4-8-25(30)9-5-23/h4-11,16,27,34H,12-15,17-19,31H2,1-3H3/t27-/m0/s1
Standard InCHIKey:	BNGQNTZNOYCZSU-MHZLTWQESA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7262

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	280
0.1-0.2	1354
0.2-0.3	5838
0.3-0.4	6899
0.4-0.5	8011
0.5-0.6	7350
0.6-0.7	1083
0.7-0.8	72
0.8-0.85	3
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	0.8177	NPC285941
Intermediate Similarity	0.8162	NPC276674
Intermediate Similarity	0.8162	NPC33902
Intermediate Similarity	0.7979	NPC320088
Intermediate Similarity	0.7946	NPC190461
Intermediate Similarity	0.7819	NPC249405
Intermediate Similarity	0.7749	NPC474904
Intermediate Similarity	0.772	NPC78284
Intermediate Similarity	0.7672	NPC179704
Intermediate Similarity	0.7656	NPC312531
Intermediate Similarity	0.7551	NPC162653
Intermediate Similarity	0.7538	NPC302001
Intermediate Similarity	0.7513	NPC287588
Intermediate Similarity	0.7475	NPC17677
Intermediate Similarity	0.7437	NPC212163
Intermediate Similarity	0.7363	NPC471489
Intermediate Similarity	0.7363	NPC295676
Intermediate Similarity	0.7333	NPC477186
Intermediate Similarity	0.7255	NPC244606
Intermediate Similarity	0.7255	NPC156728
Intermediate Similarity	0.7228	NPC25897
Intermediate Similarity	0.7222	NPC79213
Intermediate Similarity	0.7219	NPC233650
Intermediate Similarity	0.7214	NPC23080
Intermediate Similarity	0.7214	NPC193906
Intermediate Similarity	0.7204	NPC166014
Intermediate Similarity	0.7204	NPC27410
Intermediate Similarity	0.7198	NPC81733
Intermediate Similarity	0.7198	NPC326316
Intermediate Similarity	0.7196	NPC210140
Intermediate Similarity	0.7181	NPC169743
Intermediate Similarity	0.7181	NPC134858
Intermediate Similarity	0.7143	NPC476573
Intermediate Similarity	0.7143	NPC35627
Intermediate Similarity	0.7143	NPC81247
Intermediate Similarity	0.7136	NPC288110
Intermediate Similarity	0.7135	NPC170503
Intermediate Similarity	0.7135	NPC203784
Intermediate Similarity	0.7135	NPC126519
Intermediate Similarity	0.7107	NPC21425
Intermediate Similarity	0.7105	NPC150879
Intermediate Similarity	0.7077	NPC126284
Intermediate Similarity	0.7074	NPC60186
Intermediate Similarity	0.7074	NPC24954
Intermediate Similarity	0.7053	NPC261388
Intermediate Similarity	0.705	NPC475754
Intermediate Similarity	0.7045	NPC231163
Intermediate Similarity	0.7045	NPC318591
Intermediate Similarity	0.7043	NPC29647
Intermediate Similarity	0.7039	NPC159101
Intermediate Similarity	0.7037	NPC1229
Intermediate Similarity	0.7037	NPC324144
Intermediate Similarity	0.7027	NPC315257
Intermediate Similarity	0.7022	NPC470925
Intermediate Similarity	0.7019	NPC308943
Intermediate Similarity	0.7016	NPC158376
Intermediate Similarity	0.7016	NPC81218
Intermediate Similarity	0.7016	NPC117188
Intermediate Similarity	0.7016	NPC306555
Intermediate Similarity	0.7016	NPC205421
Intermediate Similarity	0.7016	NPC474931
Intermediate Similarity	0.7016	NPC12053
Intermediate Similarity	0.7016	NPC145832
Intermediate Similarity	0.7005	NPC248642
Intermediate Similarity	0.7005	NPC79328
Intermediate Similarity	0.7005	NPC476572
Intermediate Similarity	0.7	NPC136508
Intermediate Similarity	0.7	NPC477563
Intermediate Similarity	0.7	NPC212794
Intermediate Similarity	0.7	NPC13504
Intermediate Similarity	0.7	NPC96603
Intermediate Similarity	0.7	NPC306843
Intermediate Similarity	0.7	NPC196447
Intermediate Similarity	0.7	NPC253043
Intermediate Similarity	0.7	NPC78222
Remote Similarity	0.6995	NPC472191
Remote Similarity	0.699	NPC311936
Remote Similarity	0.6989	NPC325871
Remote Similarity	0.6989	NPC99659
Remote Similarity	0.6986	NPC207873
Remote Similarity	0.6986	NPC100573
Remote Similarity	0.6978	NPC253883
Remote Similarity	0.6978	NPC90844
Remote Similarity	0.6978	NPC144863
Remote Similarity	0.6978	NPC95075
Remote Similarity	0.6976	NPC138830
Remote Similarity	0.6974	NPC265383
Remote Similarity	0.6973	NPC26601
Remote Similarity	0.697	NPC156576
Remote Similarity	0.6963	NPC195392
Remote Similarity	0.6959	NPC477020
Remote Similarity	0.6959	NPC192135
Remote Similarity	0.6959	NPC477187
Remote Similarity	0.6959	NPC66341
Remote Similarity	0.6954	NPC119579
Remote Similarity	0.695	NPC474059
Remote Similarity	0.6948	NPC298449
Remote Similarity	0.6943	NPC26240
Remote Similarity	0.6943	NPC69712
Remote Similarity	0.6943	NPC477562
Remote Similarity	0.6939	NPC260118
Remote Similarity	0.6938	NPC222561
Remote Similarity	0.6938	NPC478075
Remote Similarity	0.6931	NPC477559
Remote Similarity	0.6931	NPC478093
Remote Similarity	0.6931	NPC160298
Remote Similarity	0.6931	NPC266753
Remote Similarity	0.6931	NPC232924
Remote Similarity	0.6931	NPC306902
Remote Similarity	0.6927	NPC298979
Remote Similarity	0.6919	NPC476575
Remote Similarity	0.6919	NPC28425
Remote Similarity	0.6909	NPC473458
Remote Similarity	0.6904	NPC220961
Remote Similarity	0.6904	NPC192939
Remote Similarity	0.6904	NPC215747
Remote Similarity	0.6904	NPC267408
Remote Similarity	0.6902	NPC103379
Remote Similarity	0.6902	NPC219162
Remote Similarity	0.6902	NPC477565
Remote Similarity	0.6902	NPC92541
Remote Similarity	0.6898	NPC123323
Remote Similarity	0.6897	NPC478092
Remote Similarity	0.6897	NPC30182
Remote Similarity	0.6897	NPC473589
Remote Similarity	0.6897	NPC478091
Remote Similarity	0.6895	NPC70172
Remote Similarity	0.6893	NPC127178
Remote Similarity	0.6885	NPC476151
Remote Similarity	0.6884	NPC302275
Remote Similarity	0.6878	NPC221864
Remote Similarity	0.6875	NPC250846
Remote Similarity	0.6875	NPC240841
Remote Similarity	0.6875	NPC86144
Remote Similarity	0.6875	NPC256012
Remote Similarity	0.6875	NPC304659
Remote Similarity	0.6875	NPC473460
Remote Similarity	0.6875	NPC317272
Remote Similarity	0.6875	NPC42549
Remote Similarity	0.6875	NPC268503
Remote Similarity	0.6862	NPC25084
Remote Similarity	0.6862	NPC247639
Remote Similarity	0.6859	NPC475393
Remote Similarity	0.6856	NPC168753
Remote Similarity	0.6856	NPC118274
Remote Similarity	0.6853	NPC148693
Remote Similarity	0.6853	NPC118633
Remote Similarity	0.6853	NPC294790
Remote Similarity	0.6845	NPC477564
Remote Similarity	0.6845	NPC2295
Remote Similarity	0.6842	NPC271388
Remote Similarity	0.6842	NPC205255
Remote Similarity	0.6842	NPC235143
Remote Similarity	0.6842	NPC230956
Remote Similarity	0.6842	NPC119649
Remote Similarity	0.684	NPC25961
Remote Similarity	0.6837	NPC234772
Remote Similarity	0.6832	NPC206900
Remote Similarity	0.6823	NPC209377
Remote Similarity	0.6823	NPC225774
Remote Similarity	0.6822	NPC478074
Remote Similarity	0.6821	NPC239775
Remote Similarity	0.6821	NPC475215
Remote Similarity	0.6821	NPC108434
Remote Similarity	0.6818	NPC474507
Remote Similarity	0.6816	NPC214116
Remote Similarity	0.681	NPC304183
Remote Similarity	0.681	NPC472111
Remote Similarity	0.6809	NPC2413
Remote Similarity	0.6809	NPC278799
Remote Similarity	0.6809	NPC110416
Remote Similarity	0.6809	NPC193949
Remote Similarity	0.6809	NPC172765
Remote Similarity	0.6809	NPC207757
Remote Similarity	0.6809	NPC127674
Remote Similarity	0.6809	NPC249797
Remote Similarity	0.6809	NPC39701
Remote Similarity	0.6809	NPC204828
Remote Similarity	0.6809	NPC469817
Remote Similarity	0.6809	NPC54379
Remote Similarity	0.6809	NPC244112
Remote Similarity	0.6809	NPC276588
Remote Similarity	0.6809	NPC184026
Remote Similarity	0.6809	NPC295691
Remote Similarity	0.6809	NPC189266
Remote Similarity	0.6809	NPC5238
Remote Similarity	0.6808	NPC208284
Remote Similarity	0.6806	NPC80759
Remote Similarity	0.6806	NPC79402
Remote Similarity	0.6804	NPC477185
Remote Similarity	0.6802	NPC148709
Remote Similarity	0.6802	NPC173416
Remote Similarity	0.6802	NPC476577
Remote Similarity	0.6802	NPC70092
Remote Similarity	0.6793	NPC51957
Remote Similarity	0.6793	NPC210437
Remote Similarity	0.6793	NPC16107
Remote Similarity	0.6793	NPC476144
Remote Similarity	0.6793	NPC106295
Remote Similarity	0.6792	NPC201697

Drug Structure

NPD7262 OpenBabel08211711362D 38 41 0 0 1 0 0 0 0 0999 V2000 0.8660 1.5000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 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 5.1962 -6.0000 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 9.5263 -7.5000 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 2.5981 -2.5000 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 0.8660 -1.5000 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 10.3923 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 1 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -5.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 23 2 0 0 0 0 5 9 2 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 24 2 0 0 0 0 7 11 2 0 0 0 0 7 24 1 0 0 0 0 8 25 2 0 0 0 0 9 25 1 0 0 0 0 10 26 2 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 28 2 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 32 1 0 0 0 0 19 27 1 0 0 0 0 19 35 1 0 0 0 0 20 29 2 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 25 30 1 0 0 0 0 26 33 1 0 0 0 0 27 18 1 1 0 0 0 27 34 1 0 0 0 0 28 35 1 0 0 0 0 29 31 1 0 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 34 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016617
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	477.28
ALogP	1.5432
MLogP	3.99
XLogP	5.728
HDA	4
HBD	2
Rotatable Bonds	14
TPSA	61.96
RO5 Violation	1