NPASS drugs

Drug Information

Drug ID:	NPD7676
Drug Name:
Molecular Formula:	C32H31F2N3O2
Canonical SMILES:	O[C@H](CN1CCN(CC1)C1c2ccccc2[C@@H]2[C@H](c3c1cccc3)C2(F)F)COc1cccc2c1cccn2
Standard InCHI:	InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31?/m1/s1
Standard InCHIKey:	IHOVFYSQUDPMCN-XAKVHENESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7676

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	452
0.1-0.2	2180
0.2-0.3	10237
0.3-0.4	5470
0.4-0.5	9142
0.5-0.6	2179
0.6-0.7	1068
0.7-0.8	162
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	0.7907	NPC469589
Intermediate Similarity	0.7887	NPC476581
Intermediate Similarity	0.7887	NPC16452
Intermediate Similarity	0.7887	NPC36229
Intermediate Similarity	0.788	NPC112206
Intermediate Similarity	0.788	NPC202605
Intermediate Similarity	0.7876	NPC201508
Intermediate Similarity	0.787	NPC290689
Intermediate Similarity	0.7807	NPC255800
Intermediate Similarity	0.7807	NPC96584
Intermediate Similarity	0.7804	NPC47059
Intermediate Similarity	0.7804	NPC264166
Intermediate Similarity	0.7804	NPC274291
Intermediate Similarity	0.7804	NPC329708
Intermediate Similarity	0.7804	NPC118832
Intermediate Similarity	0.7804	NPC165349
Intermediate Similarity	0.7746	NPC31930
Intermediate Similarity	0.7685	NPC472111
Intermediate Similarity	0.7682	NPC469592
Intermediate Similarity	0.7682	NPC471080
Intermediate Similarity	0.7653	NPC476582
Intermediate Similarity	0.7653	NPC4071
Intermediate Similarity	0.7653	NPC476578
Intermediate Similarity	0.7636	NPC53069
Intermediate Similarity	0.7636	NPC202768
Intermediate Similarity	0.7636	NPC296482
Intermediate Similarity	0.7626	NPC167860
Intermediate Similarity	0.7626	NPC123976
Intermediate Similarity	0.7607	NPC99891
Intermediate Similarity	0.7589	NPC193267
Intermediate Similarity	0.7589	NPC213530
Intermediate Similarity	0.7558	NPC285558
Intermediate Similarity	0.7557	NPC171409
Intermediate Similarity	0.7557	NPC96405
Intermediate Similarity	0.7545	NPC469594
Intermediate Similarity	0.7534	NPC470931
Intermediate Similarity	0.7511	NPC110151
Intermediate Similarity	0.7511	NPC295228
Intermediate Similarity	0.75	NPC174672
Intermediate Similarity	0.7478	NPC314954
Intermediate Similarity	0.7467	NPC473822
Intermediate Similarity	0.7455	NPC475910
Intermediate Similarity	0.7454	NPC11017
Intermediate Similarity	0.7453	NPC195268
Intermediate Similarity	0.7453	NPC133140
Intermediate Similarity	0.7409	NPC313189
Intermediate Similarity	0.7399	NPC264176
Intermediate Similarity	0.7389	NPC23614
Intermediate Similarity	0.7389	NPC100079
Intermediate Similarity	0.7389	NPC173080
Intermediate Similarity	0.7373	NPC234197
Intermediate Similarity	0.7368	NPC310118
Intermediate Similarity	0.7352	NPC475774
Intermediate Similarity	0.7342	NPC174758
Intermediate Similarity	0.7339	NPC232727
Intermediate Similarity	0.7336	NPC118121
Intermediate Similarity	0.7333	NPC235076
Intermediate Similarity	0.733	NPC150048
Intermediate Similarity	0.733	NPC135549
Intermediate Similarity	0.733	NPC203754
Intermediate Similarity	0.7316	NPC214980
Intermediate Similarity	0.7315	NPC267928
Intermediate Similarity	0.7308	NPC469554
Intermediate Similarity	0.7294	NPC315957
Intermediate Similarity	0.7292	NPC472434
Intermediate Similarity	0.7281	NPC46451
Intermediate Similarity	0.7269	NPC473053
Intermediate Similarity	0.7261	NPC280272
Intermediate Similarity	0.7256	NPC289786
Intermediate Similarity	0.7253	NPC476997
Intermediate Similarity	0.7249	NPC128115
Intermediate Similarity	0.7248	NPC287437
Intermediate Similarity	0.7244	NPC251160
Intermediate Similarity	0.7232	NPC11464
Intermediate Similarity	0.7232	NPC5145
Intermediate Similarity	0.7225	NPC152768
Intermediate Similarity	0.7225	NPC148183
Intermediate Similarity	0.7225	NPC170114
Intermediate Similarity	0.7222	NPC476998
Intermediate Similarity	0.7222	NPC476996
Intermediate Similarity	0.7215	NPC329747
Intermediate Similarity	0.7215	NPC477019
Intermediate Similarity	0.7212	NPC149471
Intermediate Similarity	0.7212	NPC162530
Intermediate Similarity	0.7212	NPC283152
Intermediate Similarity	0.7212	NPC271215
Intermediate Similarity	0.7203	NPC329631
Intermediate Similarity	0.7193	NPC473513
Intermediate Similarity	0.719	NPC219963
Intermediate Similarity	0.7189	NPC13880
Intermediate Similarity	0.7186	NPC122463
Intermediate Similarity	0.7181	NPC470549
Intermediate Similarity	0.7179	NPC476994
Intermediate Similarity	0.7176	NPC279401
Intermediate Similarity	0.7176	NPC79293
Intermediate Similarity	0.7174	NPC477533
Intermediate Similarity	0.7164	NPC26850
Intermediate Similarity	0.7162	NPC204446
Intermediate Similarity	0.7161	NPC101543
Intermediate Similarity	0.7157	NPC471178
Intermediate Similarity	0.7156	NPC188420
Intermediate Similarity	0.7155	NPC322482
Intermediate Similarity	0.7149	NPC288349
Intermediate Similarity	0.7149	NPC274982
Intermediate Similarity	0.7149	NPC469792
Intermediate Similarity	0.7143	NPC177404
Intermediate Similarity	0.7143	NPC287208
Intermediate Similarity	0.7136	NPC19872
Intermediate Similarity	0.713	NPC141915
Intermediate Similarity	0.713	NPC114335
Intermediate Similarity	0.713	NPC280964
Intermediate Similarity	0.713	NPC17565
Intermediate Similarity	0.713	NPC323345
Intermediate Similarity	0.713	NPC476106
Intermediate Similarity	0.713	NPC470164
Intermediate Similarity	0.7124	NPC208284
Intermediate Similarity	0.7119	NPC475253
Intermediate Similarity	0.7117	NPC469440
Intermediate Similarity	0.7117	NPC200836
Intermediate Similarity	0.7104	NPC267423
Intermediate Similarity	0.71	NPC174049
Intermediate Similarity	0.7093	NPC26679
Intermediate Similarity	0.7093	NPC472098
Intermediate Similarity	0.7085	NPC470500
Intermediate Similarity	0.7085	NPC137929
Intermediate Similarity	0.7085	NPC164374
Intermediate Similarity	0.7083	NPC474183
Intermediate Similarity	0.7082	NPC65277
Intermediate Similarity	0.708	NPC470020
Intermediate Similarity	0.7078	NPC224928
Intermediate Similarity	0.7067	NPC82548
Intermediate Similarity	0.7059	NPC471177
Intermediate Similarity	0.7059	NPC176538
Intermediate Similarity	0.7059	NPC121772
Intermediate Similarity	0.7059	NPC59779
Intermediate Similarity	0.7059	NPC124542
Intermediate Similarity	0.7056	NPC472435
Intermediate Similarity	0.7054	NPC477861
Intermediate Similarity	0.7046	NPC476999
Intermediate Similarity	0.7045	NPC72211
Intermediate Similarity	0.7042	NPC184680
Intermediate Similarity	0.7042	NPC476995
Intermediate Similarity	0.704	NPC476138
Intermediate Similarity	0.704	NPC245816
Intermediate Similarity	0.7037	NPC75179
Intermediate Similarity	0.7032	NPC251090
Intermediate Similarity	0.7028	NPC470474
Intermediate Similarity	0.7028	NPC266551
Intermediate Similarity	0.7028	NPC118776
Intermediate Similarity	0.7028	NPC161887
Intermediate Similarity	0.7019	NPC14651
Intermediate Similarity	0.7019	NPC121658
Intermediate Similarity	0.7018	NPC226202
Intermediate Similarity	0.7018	NPC307963
Intermediate Similarity	0.7018	NPC316981
Intermediate Similarity	0.7015	NPC26872
Intermediate Similarity	0.7012	NPC470785
Intermediate Similarity	0.7012	NPC470784
Intermediate Similarity	0.7009	NPC20249
Intermediate Similarity	0.7005	NPC469390
Intermediate Similarity	0.7	NPC288943
Intermediate Similarity	0.7	NPC477110
Remote Similarity	0.6996	NPC60621
Remote Similarity	0.6996	NPC475112
Remote Similarity	0.6996	NPC291535
Remote Similarity	0.6996	NPC477532
Remote Similarity	0.6996	NPC475085
Remote Similarity	0.6996	NPC132385
Remote Similarity	0.6992	NPC473185
Remote Similarity	0.6992	NPC270515
Remote Similarity	0.6991	NPC110741
Remote Similarity	0.6987	NPC476287
Remote Similarity	0.6987	NPC266931
Remote Similarity	0.6982	NPC249040
Remote Similarity	0.6982	NPC329793
Remote Similarity	0.698	NPC478010
Remote Similarity	0.6979	NPC21638
Remote Similarity	0.6978	NPC474145
Remote Similarity	0.6978	NPC475841
Remote Similarity	0.6972	NPC472436
Remote Similarity	0.6971	NPC476518
Remote Similarity	0.6971	NPC473183
Remote Similarity	0.697	NPC476041
Remote Similarity	0.697	NPC304926
Remote Similarity	0.6964	NPC53144
Remote Similarity	0.6963	NPC62069
Remote Similarity	0.6963	NPC284559
Remote Similarity	0.6962	NPC253580
Remote Similarity	0.6962	NPC252251
Remote Similarity	0.696	NPC185782
Remote Similarity	0.6958	NPC473184
Remote Similarity	0.6955	NPC81175
Remote Similarity	0.6955	NPC70259
Remote Similarity	0.6953	NPC472099
Remote Similarity	0.6952	NPC312872
Remote Similarity	0.6951	NPC470586
Remote Similarity	0.6934	NPC133261
Remote Similarity	0.6933	NPC475070
Remote Similarity	0.693	NPC62510
Remote Similarity	0.6927	NPC92111

Drug Structure

NPD7676 OpenBabel08211712032D 40 46 0 0 1 0 0 0 0 0999 V2000 0.3548 3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1669 -1.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 3.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7093 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2452 0.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1323 2.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2114 -1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0434 3.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 0.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1113 0.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8433 -1.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7093 0.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2452 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2452 2.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 3.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 1.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 3.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1113 3.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9773 2.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9773 3.0283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8653 1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9773 0.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9773 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8433 0.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6472 1.5283 0.0000 C 0 0 3 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 -1.0000 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1113 -1.4717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2452 3.0283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 2.0283 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.8433 3.5283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8433 1.5283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7093 3.0283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 11 2 0 0 0 0 6 14 1 0 0 0 0 7 22 2 0 0 0 0 8 23 2 0 0 0 0 9 24 2 0 0 0 0 10 25 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 2 0 0 0 0 14 35 2 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 37 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 19 1 1 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 1 0 0 0 0 25 31 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 35 1 0 0 0 0 28 39 1 0 0 0 0 29 22 1 6 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 30 23 1 6 0 0 0 30 32 1 0 0 0 0 31 37 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 38 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000157
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	153997
ChEBI
CAS Number

Drug Properties

Molecular Weight	527.24
ALogP	-0.1962
MLogP	4.21
XLogP	7.353
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	48.83
RO5 Violation	1