NPASS drugs

Drug Information

Drug ID:	NPD4724
Drug Name:
Molecular Formula:	C21H29NO2
Canonical SMILES:	CCC(Oc1cc(C)nc(c1C)Oc1c(C)cc(cc1C)C)CC
Standard InCHI:	InChI=1S/C21H29NO2/c1-8-18(9-2)23-19-12-16(6)22-21(17(19)7)24-20-14(4)10-13(3)11-15(20)5/h10-12,18H,8-9H2,1-7H3
Standard InCHIKey:	ZSEJGVQTBLJRCQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4724

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	334
0.1-0.2	1767
0.2-0.3	9977
0.3-0.4	2512
0.4-0.5	8910
0.5-0.6	6398
0.6-0.7	858
0.7-0.8	120
0.8-0.85	12
0.85-0.9	2
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
High Similarity	0.8623	NPC283152
High Similarity	0.8506	NPC469390
Intermediate Similarity	0.8352	NPC141915
Intermediate Similarity	0.8352	NPC280964
Intermediate Similarity	0.8352	NPC114335
Intermediate Similarity	0.8323	NPC26872
Intermediate Similarity	0.8276	NPC61350
Intermediate Similarity	0.8235	NPC288943
Intermediate Similarity	0.8171	NPC26850
Intermediate Similarity	0.8161	NPC62069
Intermediate Similarity	0.8101	NPC79293
Intermediate Similarity	0.8101	NPC279401
Intermediate Similarity	0.8024	NPC177404
Intermediate Similarity	0.8023	NPC66083
Intermediate Similarity	0.7967	NPC224928
Intermediate Similarity	0.7957	NPC137929
Intermediate Similarity	0.7957	NPC164374
Intermediate Similarity	0.7955	NPC320394
Intermediate Similarity	0.7923	NPC72211
Intermediate Similarity	0.7903	NPC469440
Intermediate Similarity	0.7888	NPC471598
Intermediate Similarity	0.7861	NPC312872
Intermediate Similarity	0.7814	NPC70259
Intermediate Similarity	0.7799	NPC471596
Intermediate Similarity	0.776	NPC205934
Intermediate Similarity	0.776	NPC43787
Intermediate Similarity	0.775	NPC280853
Intermediate Similarity	0.7742	NPC11017
Intermediate Similarity	0.7725	NPC476106
Intermediate Similarity	0.7713	NPC162484
Intermediate Similarity	0.7709	NPC42591
Intermediate Similarity	0.7702	NPC245657
Intermediate Similarity	0.7702	NPC285016
Intermediate Similarity	0.7676	NPC70956
Intermediate Similarity	0.7676	NPC243834
Intermediate Similarity	0.7667	NPC204385
Intermediate Similarity	0.766	NPC475085
Intermediate Similarity	0.766	NPC475112
Intermediate Similarity	0.766	NPC291535
Intermediate Similarity	0.7644	NPC470931
Intermediate Similarity	0.7622	NPC473053
Intermediate Similarity	0.7614	NPC194724
Intermediate Similarity	0.7609	NPC289786
Intermediate Similarity	0.7606	NPC267423
Intermediate Similarity	0.7606	NPC476044
Intermediate Similarity	0.7568	NPC131017
Intermediate Similarity	0.7558	NPC118511
Intermediate Similarity	0.7542	NPC118776
Intermediate Similarity	0.7542	NPC470474
Intermediate Similarity	0.7486	NPC222592
Intermediate Similarity	0.7486	NPC168486
Intermediate Similarity	0.7474	NPC219664
Intermediate Similarity	0.747	NPC161292
Intermediate Similarity	0.7469	NPC471594
Intermediate Similarity	0.7459	NPC195268
Intermediate Similarity	0.7459	NPC84478
Intermediate Similarity	0.7459	NPC133140
Intermediate Similarity	0.7444	NPC206201
Intermediate Similarity	0.743	NPC472168
Intermediate Similarity	0.7423	NPC201697
Intermediate Similarity	0.7398	NPC203168
Intermediate Similarity	0.7396	NPC16452
Intermediate Similarity	0.7396	NPC470930
Intermediate Similarity	0.7396	NPC36229
Intermediate Similarity	0.7396	NPC476581
Intermediate Similarity	0.7387	NPC473822
Intermediate Similarity	0.7385	NPC269367
Intermediate Similarity	0.7368	NPC329747
Intermediate Similarity	0.733	NPC470586
Intermediate Similarity	0.732	NPC193777
Intermediate Similarity	0.7313	NPC469439
Intermediate Similarity	0.731	NPC48353
Intermediate Similarity	0.7297	NPC110741
Intermediate Similarity	0.7294	NPC153769
Intermediate Similarity	0.7292	NPC66815
Intermediate Similarity	0.7282	NPC475910
Intermediate Similarity	0.7268	NPC304183
Intermediate Similarity	0.7268	NPC472111
Intermediate Similarity	0.7264	NPC298436
Intermediate Similarity	0.7254	NPC317572
Intermediate Similarity	0.7245	NPC469589
Intermediate Similarity	0.7241	NPC285635
Intermediate Similarity	0.724	NPC31930
Intermediate Similarity	0.7236	NPC16066
Intermediate Similarity	0.7225	NPC476582
Intermediate Similarity	0.7225	NPC476578
Intermediate Similarity	0.7225	NPC4071
Intermediate Similarity	0.7192	NPC198503
Intermediate Similarity	0.7159	NPC473057
Intermediate Similarity	0.7157	NPC209769
Intermediate Similarity	0.7143	NPC477533
Intermediate Similarity	0.7136	NPC264176
Intermediate Similarity	0.7136	NPC112206
Intermediate Similarity	0.7136	NPC202605
Intermediate Similarity	0.7136	NPC53069
Intermediate Similarity	0.7136	NPC296482
Intermediate Similarity	0.7136	NPC200888
Intermediate Similarity	0.7136	NPC251160
Intermediate Similarity	0.7136	NPC202768
Intermediate Similarity	0.7135	NPC94943
Intermediate Similarity	0.7128	NPC285558
Intermediate Similarity	0.7126	NPC60553
Intermediate Similarity	0.7121	NPC290689
Intermediate Similarity	0.712	NPC176127
Intermediate Similarity	0.7112	NPC242928
Intermediate Similarity	0.7108	NPC477532
Intermediate Similarity	0.71	NPC469592
Intermediate Similarity	0.71	NPC471080
Intermediate Similarity	0.7098	NPC477019
Intermediate Similarity	0.7087	NPC97746
Intermediate Similarity	0.7081	NPC190007
Intermediate Similarity	0.7081	NPC201508
Intermediate Similarity	0.7079	NPC169402
Intermediate Similarity	0.7077	NPC223427
Intermediate Similarity	0.7073	NPC122463
Intermediate Similarity	0.7065	NPC116238
Intermediate Similarity	0.7065	NPC474798
Intermediate Similarity	0.7062	NPC232727
Intermediate Similarity	0.7059	NPC174049
Intermediate Similarity	0.7056	NPC258773
Intermediate Similarity	0.7056	NPC249583
Intermediate Similarity	0.7053	NPC475190
Intermediate Similarity	0.705	NPC310211
Intermediate Similarity	0.705	NPC308137
Intermediate Similarity	0.7039	NPC1527
Intermediate Similarity	0.703	NPC170114
Intermediate Similarity	0.7027	NPC212535
Intermediate Similarity	0.7026	NPC295898
Intermediate Similarity	0.7022	NPC471178
Intermediate Similarity	0.7015	NPC474594
Intermediate Similarity	0.7014	NPC255800
Intermediate Similarity	0.7014	NPC96584
Intermediate Similarity	0.701	NPC329793
Intermediate Similarity	0.7	NPC476518
Remote Similarity	0.6982	NPC470394
Remote Similarity	0.6982	NPC470404
Remote Similarity	0.6982	NPC470403
Remote Similarity	0.698	NPC470549
Remote Similarity	0.6979	NPC13880
Remote Similarity	0.6976	NPC150239
Remote Similarity	0.697	NPC4687
Remote Similarity	0.697	NPC313189
Remote Similarity	0.6965	NPC171409
Remote Similarity	0.6965	NPC96405
Remote Similarity	0.6961	NPC121658
Remote Similarity	0.6961	NPC469594
Remote Similarity	0.6961	NPC14651
Remote Similarity	0.6959	NPC18487
Remote Similarity	0.6959	NPC287437
Remote Similarity	0.6959	NPC128823
Remote Similarity	0.695	NPC470020
Remote Similarity	0.695	NPC11464
Remote Similarity	0.6946	NPC152768
Remote Similarity	0.6946	NPC148183
Remote Similarity	0.6943	NPC267928
Remote Similarity	0.694	NPC84347
Remote Similarity	0.6939	NPC135887
Remote Similarity	0.6939	NPC199277
Remote Similarity	0.6931	NPC478074
Remote Similarity	0.6927	NPC473179
Remote Similarity	0.6923	NPC473449
Remote Similarity	0.6923	NPC315957
Remote Similarity	0.6923	NPC234197
Remote Similarity	0.6919	NPC478032
Remote Similarity	0.6915	NPC194040
Remote Similarity	0.691	NPC47298
Remote Similarity	0.691	NPC471177
Remote Similarity	0.691	NPC124542
Remote Similarity	0.691	NPC315214
Remote Similarity	0.691	NPC59779
Remote Similarity	0.6906	NPC126481
Remote Similarity	0.6905	NPC252251
Remote Similarity	0.6905	NPC476994
Remote Similarity	0.6905	NPC476997
Remote Similarity	0.6901	NPC470395
Remote Similarity	0.69	NPC174758
Remote Similarity	0.69	NPC174672
Remote Similarity	0.6897	NPC235076
Remote Similarity	0.6893	NPC128115
Remote Similarity	0.6893	NPC84508
Remote Similarity	0.6893	NPC174760
Remote Similarity	0.6881	NPC472098
Remote Similarity	0.6878	NPC23614
Remote Similarity	0.6878	NPC247803
Remote Similarity	0.6878	NPC46561
Remote Similarity	0.6878	NPC473041
Remote Similarity	0.6878	NPC100079
Remote Similarity	0.6878	NPC131885
Remote Similarity	0.6872	NPC263439
Remote Similarity	0.6872	NPC32028
Remote Similarity	0.6872	NPC476998
Remote Similarity	0.6872	NPC476996
Remote Similarity	0.6872	NPC159319
Remote Similarity	0.6869	NPC165349
Remote Similarity	0.6869	NPC47059
Remote Similarity	0.6869	NPC274291
Remote Similarity	0.6869	NPC118832
Remote Similarity	0.6869	NPC329708
Remote Similarity	0.6869	NPC264166
Remote Similarity	0.6866	NPC167860

Drug Structure

NPD4724 OpenBabel08211705272D 24 25 0 0 0 0 0 0 0 0999 V2000 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 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 -0.5000 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 -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 -3.4641 3.0000 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 -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 3.4641 -0.0000 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 -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 -2.5981 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 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 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 -2.5981 1.5000 0.0000 O 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 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 14 20 2 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000757
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9818802
ChEBI
CAS Number

Drug Properties

Molecular Weight	327.22
ALogP	2.1755
MLogP	3.44
XLogP	6.31
HDA	1
HBD	0
Rotatable Bonds	13
TPSA	31.35
RO5 Violation	1