NPASS drugs

Drug Information

Drug ID:	NPD5863
Drug Name:
Molecular Formula:	C24H24FN3O2
Canonical SMILES:	Fc1ccc(cc1)c1cncc(c1)CN1CCN(CC1)c1cccc2c1OCCO2
Standard InCHI:	InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2
Standard InCHIKey:	IUVSEUFHPNITEQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5863

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	513
0.1-0.2	3319
0.2-0.3	9342
0.3-0.4	5683
0.4-0.5	8730
0.5-0.6	2384
0.6-0.7	785
0.7-0.8	126
0.8-0.85	8
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	0.8069	NPC36229
Intermediate Similarity	0.8069	NPC16452
Intermediate Similarity	0.8069	NPC476581
Intermediate Similarity	0.8049	NPC290689
Intermediate Similarity	0.801	NPC31930
Intermediate Similarity	0.8	NPC476582
Intermediate Similarity	0.8	NPC476578
Intermediate Similarity	0.8	NPC4071
Intermediate Similarity	0.7879	NPC133140
Intermediate Similarity	0.7879	NPC195268
Intermediate Similarity	0.7847	NPC162530
Intermediate Similarity	0.7799	NPC112206
Intermediate Similarity	0.7799	NPC202768
Intermediate Similarity	0.7799	NPC296482
Intermediate Similarity	0.7799	NPC53069
Intermediate Similarity	0.7799	NPC202605
Intermediate Similarity	0.7736	NPC473513
Intermediate Similarity	0.7729	NPC313189
Intermediate Similarity	0.7714	NPC171409
Intermediate Similarity	0.7714	NPC96405
Intermediate Similarity	0.77	NPC173080
Intermediate Similarity	0.7644	NPC135549
Intermediate Similarity	0.7626	NPC314954
Intermediate Similarity	0.761	NPC477019
Intermediate Similarity	0.7602	NPC118776
Intermediate Similarity	0.7557	NPC201508
Intermediate Similarity	0.7536	NPC123976
Intermediate Similarity	0.7536	NPC167860
Intermediate Similarity	0.7524	NPC234197
Intermediate Similarity	0.7489	NPC255800
Intermediate Similarity	0.7489	NPC96584
Intermediate Similarity	0.7464	NPC285558
Intermediate Similarity	0.7463	NPC267928
Intermediate Similarity	0.7444	NPC469554
Intermediate Similarity	0.7419	NPC17565
Intermediate Similarity	0.7416	NPC475774
Intermediate Similarity	0.7406	NPC469589
Intermediate Similarity	0.74	NPC20249
Intermediate Similarity	0.7383	NPC26679
Intermediate Similarity	0.7381	NPC329708
Intermediate Similarity	0.7381	NPC274291
Intermediate Similarity	0.7381	NPC264166
Intermediate Similarity	0.7381	NPC118832
Intermediate Similarity	0.7381	NPC47059
Intermediate Similarity	0.7381	NPC165349
Intermediate Similarity	0.7376	NPC110741
Intermediate Similarity	0.7373	NPC473822
Intermediate Similarity	0.7364	NPC65277
Intermediate Similarity	0.735	NPC284559
Intermediate Similarity	0.7345	NPC295228
Intermediate Similarity	0.7339	NPC213530
Intermediate Similarity	0.7339	NPC193267
Intermediate Similarity	0.7339	NPC56271
Intermediate Similarity	0.7337	NPC470474
Intermediate Similarity	0.7333	NPC245816
Intermediate Similarity	0.7333	NPC476138
Intermediate Similarity	0.733	NPC473053
Intermediate Similarity	0.7324	NPC174758
Intermediate Similarity	0.7324	NPC174672
Intermediate Similarity	0.7321	NPC232727
Intermediate Similarity	0.7321	NPC470586
Intermediate Similarity	0.7306	NPC471178
Intermediate Similarity	0.7302	NPC251160
Intermediate Similarity	0.7294	NPC100079
Intermediate Similarity	0.7294	NPC23614
Intermediate Similarity	0.7289	NPC101543
Intermediate Similarity	0.7277	NPC287208
Intermediate Similarity	0.7273	NPC19872
Intermediate Similarity	0.7269	NPC149471
Intermediate Similarity	0.7269	NPC271215
Intermediate Similarity	0.7269	NPC476287
Intermediate Similarity	0.7264	NPC472111
Intermediate Similarity	0.7259	NPC312872
Intermediate Similarity	0.7243	NPC185782
Intermediate Similarity	0.7235	NPC235076
Intermediate Similarity	0.7233	NPC289786
Intermediate Similarity	0.7233	NPC226202
Intermediate Similarity	0.7225	NPC287437
Intermediate Similarity	0.7222	NPC264176
Intermediate Similarity	0.7217	NPC99891
Intermediate Similarity	0.7209	NPC188420
Intermediate Similarity	0.7202	NPC177404
Intermediate Similarity	0.719	NPC315957
Intermediate Similarity	0.7189	NPC469592
Intermediate Similarity	0.7189	NPC471080
Intermediate Similarity	0.7189	NPC236668
Intermediate Similarity	0.7182	NPC46451
Intermediate Similarity	0.7179	NPC270515
Intermediate Similarity	0.7162	NPC280272
Intermediate Similarity	0.7157	NPC258773
Intermediate Similarity	0.7156	NPC146976
Intermediate Similarity	0.7143	NPC1527
Intermediate Similarity	0.7135	NPC26850
Intermediate Similarity	0.713	NPC219664
Intermediate Similarity	0.7123	NPC274982
Intermediate Similarity	0.7123	NPC66815
Intermediate Similarity	0.7116	NPC308392
Intermediate Similarity	0.7113	NPC124542
Intermediate Similarity	0.7113	NPC59779
Intermediate Similarity	0.7113	NPC471177
Intermediate Similarity	0.7108	NPC204385
Intermediate Similarity	0.7107	NPC476518
Intermediate Similarity	0.7105	NPC329631
Intermediate Similarity	0.7103	NPC470164
Intermediate Similarity	0.7103	NPC323345
Intermediate Similarity	0.708	NPC476997
Intermediate Similarity	0.7079	NPC219963
Intermediate Similarity	0.7071	NPC14651
Intermediate Similarity	0.7071	NPC121658
Intermediate Similarity	0.7064	NPC203168
Intermediate Similarity	0.7064	NPC316981
Intermediate Similarity	0.7059	NPC469594
Intermediate Similarity	0.7051	NPC472434
Intermediate Similarity	0.7048	NPC476998
Intermediate Similarity	0.7048	NPC476996
Intermediate Similarity	0.7045	NPC8022
Intermediate Similarity	0.7045	NPC470799
Intermediate Similarity	0.7037	NPC18348
Intermediate Similarity	0.7037	NPC475910
Intermediate Similarity	0.7037	NPC82548
Intermediate Similarity	0.7032	NPC266931
Intermediate Similarity	0.7031	NPC141053
Intermediate Similarity	0.7028	NPC11017
Intermediate Similarity	0.7028	NPC176538
Intermediate Similarity	0.7028	NPC329747
Intermediate Similarity	0.7018	NPC476999
Intermediate Similarity	0.7018	NPC475253
Intermediate Similarity	0.7015	NPC283152
Intermediate Similarity	0.7013	NPC473183
Intermediate Similarity	0.7009	NPC118121
Intermediate Similarity	0.7009	NPC122463
Intermediate Similarity	0.7004	NPC476994
Intermediate Similarity	0.7	NPC473184
Intermediate Similarity	0.7	NPC13880
Remote Similarity	0.6996	NPC174049
Remote Similarity	0.6995	NPC266551
Remote Similarity	0.6995	NPC161887
Remote Similarity	0.6995	NPC206201
Remote Similarity	0.699	NPC97367
Remote Similarity	0.6982	NPC204446
Remote Similarity	0.698	NPC472168
Remote Similarity	0.6979	NPC26872
Remote Similarity	0.6978	NPC322482
Remote Similarity	0.6977	NPC470930
Remote Similarity	0.6974	NPC469792
Remote Similarity	0.6968	NPC477110
Remote Similarity	0.6967	NPC132385
Remote Similarity	0.6964	NPC310118
Remote Similarity	0.696	NPC110151
Remote Similarity	0.6959	NPC470931
Remote Similarity	0.695	NPC111624
Remote Similarity	0.6948	NPC121772
Remote Similarity	0.6933	NPC216612
Remote Similarity	0.6933	NPC26543
Remote Similarity	0.6933	NPC210434
Remote Similarity	0.692	NPC128115
Remote Similarity	0.6916	NPC470018
Remote Similarity	0.6913	NPC49547
Remote Similarity	0.691	NPC30540
Remote Similarity	0.6909	NPC472098
Remote Similarity	0.6909	NPC94157
Remote Similarity	0.6904	NPC118511
Remote Similarity	0.6895	NPC470020
Remote Similarity	0.6895	NPC11464
Remote Similarity	0.6892	NPC170114
Remote Similarity	0.6892	NPC152768
Remote Similarity	0.6892	NPC288349
Remote Similarity	0.6892	NPC148183
Remote Similarity	0.689	NPC92111
Remote Similarity	0.6886	NPC74575
Remote Similarity	0.6884	NPC295898
Remote Similarity	0.6883	NPC180504
Remote Similarity	0.6881	NPC473432
Remote Similarity	0.6881	NPC203754
Remote Similarity	0.6881	NPC477111
Remote Similarity	0.6881	NPC150048
Remote Similarity	0.688	NPC41501
Remote Similarity	0.6867	NPC472061
Remote Similarity	0.6866	NPC471736
Remote Similarity	0.6864	NPC208284
Remote Similarity	0.6854	NPC72211
Remote Similarity	0.6852	NPC469440
Remote Similarity	0.6849	NPC472068
Remote Similarity	0.6847	NPC470549
Remote Similarity	0.6844	NPC472099
Remote Similarity	0.6842	NPC200888
Remote Similarity	0.6842	NPC214980
Remote Similarity	0.6842	NPC76748
Remote Similarity	0.6826	NPC24019
Remote Similarity	0.6825	NPC198673
Remote Similarity	0.6825	NPC307963
Remote Similarity	0.6818	NPC5145
Remote Similarity	0.6818	NPC472435
Remote Similarity	0.6814	NPC60621
Remote Similarity	0.6812	NPC473185
Remote Similarity	0.6812	NPC42591
Remote Similarity	0.6808	NPC224928
Remote Similarity	0.6802	NPC285635
Remote Similarity	0.68	NPC292958
Remote Similarity	0.6798	NPC288943

Drug Structure

NPD5863 OpenBabel08211708292D 30 34 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.0000 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 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 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 -9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 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 -3.4641 -1.0000 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 -2.5981 -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 0.8660 0.5000 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 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 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 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 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 -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 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 22 1 0 0 0 0 3 23 2 0 0 0 0 4 6 1 0 0 0 0 4 19 2 0 0 0 0 5 7 2 0 0 0 0 5 19 1 0 0 0 0 6 21 2 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 26 2 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 19 20 1 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000989
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9887537
ChEBI
CAS Number

Drug Properties

Molecular Weight	405.19
ALogP	0.2791
MLogP	3.44
XLogP	3.742
HDA	3
HBD	0
Rotatable Bonds	5
TPSA	37.83
RO5 Violation	0