NPASS drugs

Drug Information

Drug ID:	NPD3930
Drug Name:
Molecular Formula:	C20H22ClN3O
Canonical SMILES:	Clc1ccc2c(c1)nccc2Nc1ccc(c(c1)O)CNC(C)(C)C
Standard InCHI:	InChI=1S/C20H22ClN3O/c1-20(2,3)23-12-13-4-6-15(11-19(13)25)24-17-8-9-22-18-10-14(21)5-7-16(17)18/h4-11,23,25H,12H2,1-3H3,(H,22,24)
Standard InCHIKey:	ZVMMVSSEAMUNGI-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3930

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	480
0.1-0.2	4610
0.2-0.3	8498
0.3-0.4	11356
0.4-0.5	3261
0.5-0.6	1554
0.6-0.7	1009
0.7-0.8	122
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	0.7853	NPC96890
Intermediate Similarity	0.7806	NPC46580
Intermediate Similarity	0.78	NPC242209
Intermediate Similarity	0.7729	NPC477111
Intermediate Similarity	0.7718	NPC477113
Intermediate Similarity	0.7713	NPC471178
Intermediate Similarity	0.7704	NPC94943
Intermediate Similarity	0.7676	NPC476464
Intermediate Similarity	0.767	NPC475070
Intermediate Similarity	0.7653	NPC190007
Intermediate Similarity	0.765	NPC324149
Intermediate Similarity	0.765	NPC99666
Intermediate Similarity	0.7642	NPC477110
Intermediate Similarity	0.7612	NPC106937
Intermediate Similarity	0.7606	NPC59779
Intermediate Similarity	0.7606	NPC124542
Intermediate Similarity	0.7606	NPC471177
Intermediate Similarity	0.7604	NPC474409
Intermediate Similarity	0.7602	NPC212535
Intermediate Similarity	0.7576	NPC171171
Intermediate Similarity	0.7563	NPC204717
Intermediate Similarity	0.756	NPC18348
Intermediate Similarity	0.7525	NPC314002
Intermediate Similarity	0.7513	NPC220765
Intermediate Similarity	0.7511	NPC300114
Intermediate Similarity	0.75	NPC285558
Intermediate Similarity	0.75	NPC77555
Intermediate Similarity	0.7487	NPC184964
Intermediate Similarity	0.7476	NPC121772
Intermediate Similarity	0.7474	NPC97367
Intermediate Similarity	0.7452	NPC200836
Intermediate Similarity	0.7449	NPC72980
Intermediate Similarity	0.7423	NPC259545
Intermediate Similarity	0.7406	NPC5145
Intermediate Similarity	0.7406	NPC11464
Intermediate Similarity	0.7402	NPC326634
Intermediate Similarity	0.7391	NPC315957
Intermediate Similarity	0.7373	NPC213530
Intermediate Similarity	0.7373	NPC193267
Intermediate Similarity	0.7366	NPC13880
Intermediate Similarity	0.7366	NPC472193
Intermediate Similarity	0.736	NPC232340
Intermediate Similarity	0.7353	NPC329541
Intermediate Similarity	0.7345	NPC177056
Intermediate Similarity	0.733	NPC153042
Intermediate Similarity	0.733	NPC70956
Intermediate Similarity	0.733	NPC243834
Intermediate Similarity	0.732	NPC314940
Intermediate Similarity	0.732	NPC473764
Intermediate Similarity	0.7315	NPC183407
Intermediate Similarity	0.7286	NPC53144
Intermediate Similarity	0.7273	NPC232727
Intermediate Similarity	0.7273	NPC162748
Intermediate Similarity	0.7269	NPC237740
Intermediate Similarity	0.726	NPC476167
Intermediate Similarity	0.7256	NPC128084
Intermediate Similarity	0.7251	NPC470500
Intermediate Similarity	0.725	NPC133306
Intermediate Similarity	0.7243	NPC167860
Intermediate Similarity	0.7243	NPC123976
Intermediate Similarity	0.7241	NPC246700
Intermediate Similarity	0.7238	NPC475112
Intermediate Similarity	0.7238	NPC291535
Intermediate Similarity	0.7238	NPC475085
Intermediate Similarity	0.7227	NPC310118
Intermediate Similarity	0.7212	NPC192315
Intermediate Similarity	0.7202	NPC159319
Intermediate Similarity	0.7202	NPC304926
Intermediate Similarity	0.7202	NPC476041
Intermediate Similarity	0.7189	NPC470549
Intermediate Similarity	0.7188	NPC131718
Intermediate Similarity	0.7186	NPC88363
Intermediate Similarity	0.7175	NPC214980
Intermediate Similarity	0.7174	NPC60553
Intermediate Similarity	0.7169	NPC264285
Intermediate Similarity	0.7163	NPC156704
Intermediate Similarity	0.7157	NPC32771
Intermediate Similarity	0.7156	NPC170114
Intermediate Similarity	0.7143	NPC314573
Intermediate Similarity	0.7143	NPC329747
Intermediate Similarity	0.7143	NPC477610
Intermediate Similarity	0.713	NPC208284
Intermediate Similarity	0.713	NPC477861
Intermediate Similarity	0.7122	NPC95783
Intermediate Similarity	0.7116	NPC80596
Intermediate Similarity	0.7113	NPC32028
Intermediate Similarity	0.7113	NPC473057
Intermediate Similarity	0.7101	NPC307963
Intermediate Similarity	0.71	NPC42979
Intermediate Similarity	0.7098	NPC25899
Intermediate Similarity	0.7097	NPC112206
Intermediate Similarity	0.7097	NPC202605
Intermediate Similarity	0.7097	NPC316981
Intermediate Similarity	0.7085	NPC130570
Intermediate Similarity	0.7085	NPC224764
Intermediate Similarity	0.7083	NPC85273
Intermediate Similarity	0.7083	NPC309845
Intermediate Similarity	0.7078	NPC330009
Intermediate Similarity	0.7073	NPC128751
Intermediate Similarity	0.7071	NPC471294
Intermediate Similarity	0.707	NPC475910
Intermediate Similarity	0.7067	NPC110151
Intermediate Similarity	0.7064	NPC162530
Intermediate Similarity	0.7064	NPC266931
Intermediate Similarity	0.7062	NPC47298
Intermediate Similarity	0.7062	NPC249040
Intermediate Similarity	0.7062	NPC315214
Intermediate Similarity	0.7045	NPC469727
Intermediate Similarity	0.7039	NPC469497
Intermediate Similarity	0.7039	NPC106833
Intermediate Similarity	0.7039	NPC76748
Intermediate Similarity	0.7037	NPC476116
Intermediate Similarity	0.7033	NPC70259
Intermediate Similarity	0.7033	NPC251090
Intermediate Similarity	0.7026	NPC102423
Intermediate Similarity	0.7023	NPC193777
Intermediate Similarity	0.702	NPC252590
Intermediate Similarity	0.7014	NPC173080
Intermediate Similarity	0.7014	NPC477609
Intermediate Similarity	0.7005	NPC63751
Intermediate Similarity	0.7005	NPC92111
Intermediate Similarity	0.7	NPC474188
Remote Similarity	0.6995	NPC26850
Remote Similarity	0.6995	NPC211813
Remote Similarity	0.6991	NPC470931
Remote Similarity	0.699	NPC472289
Remote Similarity	0.699	NPC296527
Remote Similarity	0.6986	NPC43787
Remote Similarity	0.6986	NPC205934
Remote Similarity	0.6985	NPC313791
Remote Similarity	0.6981	NPC213308
Remote Similarity	0.6981	NPC176538
Remote Similarity	0.6981	NPC315491
Remote Similarity	0.6981	NPC45459
Remote Similarity	0.698	NPC478032
Remote Similarity	0.6977	NPC476106
Remote Similarity	0.6974	NPC48192
Remote Similarity	0.697	NPC164664
Remote Similarity	0.697	NPC184225
Remote Similarity	0.6967	NPC72211
Remote Similarity	0.6964	NPC16352
Remote Similarity	0.696	NPC477607
Remote Similarity	0.696	NPC477608
Remote Similarity	0.6959	NPC174672
Remote Similarity	0.6957	NPC471312
Remote Similarity	0.6954	NPC108469
Remote Similarity	0.6952	NPC222018
Remote Similarity	0.6952	NPC194967
Remote Similarity	0.6947	NPC103687
Remote Similarity	0.6947	NPC132631
Remote Similarity	0.6946	NPC144114
Remote Similarity	0.6944	NPC183777
Remote Similarity	0.6941	NPC48353
Remote Similarity	0.6933	NPC56271
Remote Similarity	0.693	NPC16452
Remote Similarity	0.693	NPC476581
Remote Similarity	0.693	NPC36229
Remote Similarity	0.6927	NPC469786
Remote Similarity	0.6927	NPC73952
Remote Similarity	0.6927	NPC469765
Remote Similarity	0.6927	NPC15102
Remote Similarity	0.6927	NPC25008
Remote Similarity	0.6927	NPC259644
Remote Similarity	0.6927	NPC469760
Remote Similarity	0.6927	NPC469763
Remote Similarity	0.692	NPC60621
Remote Similarity	0.6916	NPC6215
Remote Similarity	0.6916	NPC473185
Remote Similarity	0.6915	NPC150048
Remote Similarity	0.6915	NPC203754
Remote Similarity	0.6912	NPC48938
Remote Similarity	0.6907	NPC178858
Remote Similarity	0.6901	NPC19872
Remote Similarity	0.69	NPC208060
Remote Similarity	0.6895	NPC23294
Remote Similarity	0.6895	NPC246518
Remote Similarity	0.6891	NPC80597
Remote Similarity	0.6891	NPC70922
Remote Similarity	0.6891	NPC75540
Remote Similarity	0.6891	NPC212376
Remote Similarity	0.6891	NPC211572
Remote Similarity	0.6888	NPC177404
Remote Similarity	0.6887	NPC306376
Remote Similarity	0.6884	NPC126481
Remote Similarity	0.6881	NPC283152
Remote Similarity	0.6878	NPC62069
Remote Similarity	0.6878	NPC84478
Remote Similarity	0.6872	NPC24370
Remote Similarity	0.6872	NPC230869
Remote Similarity	0.6872	NPC319232
Remote Similarity	0.6869	NPC267423
Remote Similarity	0.6869	NPC474561
Remote Similarity	0.6869	NPC49954
Remote Similarity	0.6869	NPC476044
Remote Similarity	0.6864	NPC294620
Remote Similarity	0.6857	NPC45850
Remote Similarity	0.6854	NPC287437
Remote Similarity	0.6853	NPC311276
Remote Similarity	0.6849	NPC303951
Remote Similarity	0.6847	NPC142901

Drug Structure

NPD3930 OpenBabel08211704332D 28 30 0 0 0 0 0 0 0 0999 V2000 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 1.8660 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 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 0.8660 -1.5000 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 6.0622 -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 1.7321 -2.0000 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 1.7321 1.0000 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 4.3301 -0.5000 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 1.7321 -3.0000 0.0000 Cl 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 6.9282 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 19 2 0 0 0 0 14 21 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 24 1 0 0 0 0 18 22 2 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC009046
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10316203
ChEBI
CAS Number

Drug Properties

Molecular Weight	355.15
ALogP	0.4884
MLogP	3.11
XLogP	4.674
HDA	3
HBD	3
Rotatable Bonds	10
TPSA	57.18
RO5 Violation	0