NPASS drugs

Drug Information

Drug ID:	NPD7235
Drug Name:
Molecular Formula:	C29H33FN2O6
Canonical SMILES:	CC(OC(=O)C1=C(C)NC(=C(C1c1cccc2c1OCO2)C(=O)OCCN(Cc1ccc(cc1)F)C)C)C
Standard InCHI:	InChI=1S/C29H33FN2O6/c1-17(2)38-29(34)25-19(4)31-18(3)24(26(25)22-7-6-8-23-27(22)37-16-36-23)28(33)35-14-13-32(5)15-20-9-11-21(30)12-10-20/h6-12,17,26,31H,13-16H2,1-5H3
Standard InCHIKey:	ZGRIPYHIFXGCHR-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7235

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	199
0.1-0.2	1021
0.2-0.3	2691
0.3-0.4	7440
0.4-0.5	5618
0.5-0.6	9282
0.6-0.7	4502
0.7-0.8	137
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	0.7772	NPC215098
Intermediate Similarity	0.7772	NPC124302
Intermediate Similarity	0.7772	NPC46744
Intermediate Similarity	0.7772	NPC14622
Intermediate Similarity	0.7772	NPC73020
Intermediate Similarity	0.7772	NPC70290
Intermediate Similarity	0.7692	NPC226652
Intermediate Similarity	0.7692	NPC120671
Intermediate Similarity	0.7692	NPC314100
Intermediate Similarity	0.7692	NPC72788
Intermediate Similarity	0.7614	NPC119818
Intermediate Similarity	0.7614	NPC328700
Intermediate Similarity	0.7614	NPC202771
Intermediate Similarity	0.7614	NPC2173
Intermediate Similarity	0.7594	NPC121400
Intermediate Similarity	0.7541	NPC474858
Intermediate Similarity	0.75	NPC141440
Intermediate Similarity	0.7473	NPC67978
Intermediate Similarity	0.7473	NPC303581
Intermediate Similarity	0.7435	NPC116007
Intermediate Similarity	0.7433	NPC4669
Intermediate Similarity	0.7433	NPC329992
Intermediate Similarity	0.7419	NPC474708
Intermediate Similarity	0.7409	NPC237579
Intermediate Similarity	0.7407	NPC329816
Intermediate Similarity	0.7394	NPC308267
Intermediate Similarity	0.7389	NPC93593
Intermediate Similarity	0.7368	NPC27887
Intermediate Similarity	0.7368	NPC267408
Intermediate Similarity	0.7366	NPC475845
Intermediate Similarity	0.7358	NPC230098
Intermediate Similarity	0.7356	NPC316368
Intermediate Similarity	0.7356	NPC284236
Intermediate Similarity	0.7354	NPC85613
Intermediate Similarity	0.7354	NPC283810
Intermediate Similarity	0.7347	NPC469816
Intermediate Similarity	0.7347	NPC469815
Intermediate Similarity	0.7343	NPC478048
Intermediate Similarity	0.7312	NPC57812
Intermediate Similarity	0.7312	NPC474324
Intermediate Similarity	0.7308	NPC321226
Intermediate Similarity	0.7308	NPC180210
Intermediate Similarity	0.7308	NPC478047
Intermediate Similarity	0.7308	NPC478046
Intermediate Similarity	0.7308	NPC328856
Intermediate Similarity	0.7308	NPC314914
Intermediate Similarity	0.7304	NPC46990
Intermediate Similarity	0.7293	NPC169742
Intermediate Similarity	0.7273	NPC86469
Intermediate Similarity	0.7263	NPC35680
Intermediate Similarity	0.7263	NPC474470
Intermediate Similarity	0.7254	NPC83511
Intermediate Similarity	0.7249	NPC2314
Intermediate Similarity	0.724	NPC473562
Intermediate Similarity	0.7228	NPC158900
Intermediate Similarity	0.7222	NPC125924
Intermediate Similarity	0.7219	NPC284842
Intermediate Similarity	0.7206	NPC257266
Intermediate Similarity	0.7204	NPC170101
Intermediate Similarity	0.7204	NPC306669
Intermediate Similarity	0.7188	NPC474745
Intermediate Similarity	0.7174	NPC329640
Intermediate Similarity	0.7171	NPC257728
Intermediate Similarity	0.7158	NPC146288
Intermediate Similarity	0.7157	NPC226708
Intermediate Similarity	0.7157	NPC63152
Intermediate Similarity	0.7151	NPC153620
Intermediate Similarity	0.7151	NPC475959
Intermediate Similarity	0.7151	NPC24257
Intermediate Similarity	0.7143	NPC195636
Intermediate Similarity	0.7143	NPC207971
Intermediate Similarity	0.7143	NPC6152
Intermediate Similarity	0.7136	NPC33256
Intermediate Similarity	0.7136	NPC477258
Intermediate Similarity	0.7136	NPC153365
Intermediate Similarity	0.7136	NPC470646
Intermediate Similarity	0.7135	NPC474325
Intermediate Similarity	0.7128	NPC18306
Intermediate Similarity	0.712	NPC207721
Intermediate Similarity	0.712	NPC304675
Intermediate Similarity	0.7113	NPC275132
Intermediate Similarity	0.7112	NPC247972
Intermediate Similarity	0.7108	NPC268077
Intermediate Similarity	0.7107	NPC281581
Intermediate Similarity	0.7105	NPC227683
Intermediate Similarity	0.7104	NPC216459
Intermediate Similarity	0.7104	NPC138487
Intermediate Similarity	0.7104	NPC41178
Intermediate Similarity	0.7098	NPC220961
Intermediate Similarity	0.7097	NPC153631
Intermediate Similarity	0.7092	NPC169387
Intermediate Similarity	0.7092	NPC477259
Intermediate Similarity	0.709	NPC473748
Intermediate Similarity	0.7083	NPC241704
Intermediate Similarity	0.7083	NPC237044
Intermediate Similarity	0.7083	NPC5167
Intermediate Similarity	0.7081	NPC477380
Intermediate Similarity	0.7079	NPC474036
Intermediate Similarity	0.7077	NPC475981
Intermediate Similarity	0.7077	NPC474746
Intermediate Similarity	0.7077	NPC156576
Intermediate Similarity	0.7074	NPC476432
Intermediate Similarity	0.7074	NPC24264
Intermediate Similarity	0.7073	NPC246140
Intermediate Similarity	0.7073	NPC195787
Intermediate Similarity	0.7065	NPC83019
Intermediate Similarity	0.7047	NPC148693
Intermediate Similarity	0.7047	NPC118633
Intermediate Similarity	0.7047	NPC294790
Intermediate Similarity	0.7043	NPC26353
Intermediate Similarity	0.7043	NPC477885
Intermediate Similarity	0.7042	NPC476069
Intermediate Similarity	0.7037	NPC247389
Intermediate Similarity	0.7026	NPC476575
Intermediate Similarity	0.7026	NPC248642
Intermediate Similarity	0.7021	NPC167546
Intermediate Similarity	0.7021	NPC231198
Intermediate Similarity	0.7021	NPC16805
Intermediate Similarity	0.7021	NPC302527
Intermediate Similarity	0.7021	NPC225774
Intermediate Similarity	0.7021	NPC35345
Intermediate Similarity	0.7017	NPC211296
Intermediate Similarity	0.7015	NPC474432
Intermediate Similarity	0.7015	NPC204580
Intermediate Similarity	0.7015	NPC475713
Intermediate Similarity	0.7014	NPC154922
Intermediate Similarity	0.7011	NPC308555
Intermediate Similarity	0.7011	NPC144162
Intermediate Similarity	0.701	NPC149285
Intermediate Similarity	0.701	NPC126284
Intermediate Similarity	0.701	NPC32154
Intermediate Similarity	0.7005	NPC162694
Intermediate Similarity	0.7	NPC266176
Intermediate Similarity	0.7	NPC82533
Intermediate Similarity	0.7	NPC158148
Intermediate Similarity	0.7	NPC290759
Intermediate Similarity	0.7	NPC477884
Remote Similarity	0.6994	NPC205915
Remote Similarity	0.699	NPC80472
Remote Similarity	0.6989	NPC301897
Remote Similarity	0.6984	NPC219341
Remote Similarity	0.6984	NPC329717
Remote Similarity	0.6984	NPC86144
Remote Similarity	0.6984	NPC304659
Remote Similarity	0.6983	NPC469978
Remote Similarity	0.698	NPC71124
Remote Similarity	0.698	NPC193906
Remote Similarity	0.698	NPC23080
Remote Similarity	0.6977	NPC118419
Remote Similarity	0.6974	NPC32413
Remote Similarity	0.6974	NPC474506
Remote Similarity	0.6973	NPC273578
Remote Similarity	0.6973	NPC234392
Remote Similarity	0.6973	NPC31311
Remote Similarity	0.6968	NPC218614
Remote Similarity	0.6968	NPC476569
Remote Similarity	0.6966	NPC176586
Remote Similarity	0.6966	NPC210354
Remote Similarity	0.6963	NPC75958
Remote Similarity	0.6959	NPC23219
Remote Similarity	0.6957	NPC11708
Remote Similarity	0.6954	NPC214629
Remote Similarity	0.6954	NPC11147
Remote Similarity	0.695	NPC117717
Remote Similarity	0.695	NPC94499
Remote Similarity	0.6947	NPC210918
Remote Similarity	0.6946	NPC207239
Remote Similarity	0.6946	NPC267414
Remote Similarity	0.6942	NPC475147
Remote Similarity	0.694	NPC229882
Remote Similarity	0.694	NPC158635
Remote Similarity	0.6939	NPC299990
Remote Similarity	0.6939	NPC229234
Remote Similarity	0.6939	NPC73492
Remote Similarity	0.6939	NPC102760
Remote Similarity	0.6935	NPC254163
Remote Similarity	0.6935	NPC470642
Remote Similarity	0.6931	NPC180306
Remote Similarity	0.6931	NPC319749
Remote Similarity	0.6927	NPC470739
Remote Similarity	0.6927	NPC65403
Remote Similarity	0.6927	NPC477640
Remote Similarity	0.6927	NPC225597
Remote Similarity	0.6923	NPC244554
Remote Similarity	0.6923	NPC258695
Remote Similarity	0.6923	NPC40654
Remote Similarity	0.6923	NPC262804
Remote Similarity	0.6923	NPC470088
Remote Similarity	0.6923	NPC470879
Remote Similarity	0.6919	NPC474009
Remote Similarity	0.6919	NPC68882
Remote Similarity	0.6915	NPC325122
Remote Similarity	0.6912	NPC474427
Remote Similarity	0.6912	NPC19175
Remote Similarity	0.6911	NPC58766
Remote Similarity	0.6911	NPC475686
Remote Similarity	0.6907	NPC112575
Remote Similarity	0.6904	NPC135772
Remote Similarity	0.6902	NPC210148
Remote Similarity	0.6902	NPC471073

Drug Structure

NPD7235 OpenBabel08211711362D 39 42 0 0 1 0 0 0 0 0999 V2000 5.1584 -1.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0831 -4.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 -4.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3005 -1.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 1.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 1.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8381 -2.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 -1.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6840 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8381 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -2.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1464 -2.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 -3.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 -3.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6840 -1.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 -0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 1.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 -2.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 -2.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 -2.1400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9289 0.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0831 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5299 -0.6749 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 -4.0935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3005 -2.1400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0831 -1.1633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -2.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 -2.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 -1.1633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 -5.0703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 22 1 0 0 0 0 8 23 2 0 0 0 0 9 11 1 0 0 0 0 9 20 2 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 24 2 0 0 0 0 18 31 1 0 0 0 0 19 25 2 0 0 0 0 19 31 1 0 0 0 0 21 30 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 27 1 0 0 0 0 23 36 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 27 37 1 0 0 0 0 28 33 2 0 0 0 0 28 35 1 0 0 0 0 29 34 2 0 0 0 0 29 38 1 0 0 0 0 31 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015422
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60701
ChEBI
CAS Number

Drug Properties

Molecular Weight	524.23
ALogP	0.3727
MLogP	3.66
XLogP	5.821
HDA	6
HBD	1
Rotatable Bonds	17
TPSA	86.33
RO5 Violation	2