NPASS drugs

Drug Information

Drug ID:	NPD4372
Drug Name:	11C-PBR-28
Molecular Formula:	C21H20N2O3
Canonical SMILES:	[11CH3]Oc1ccccc1CN(c1cnccc1Oc1ccccc1)C(=O)C
Standard InCHI:	InChI=1S/C21H20N2O3/c1-16(24)23(15-17-8-6-7-11-20(17)25-2)19-14-22-13-12-21(19)26-18-9-4-3-5-10-18/h3-14H,15H2,1-2H3/i2-1
Standard InCHIKey:	DHZBNHMEIOBPAE-JVVVGQRLSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4372

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	337
0.1-0.2	2745
0.2-0.3	9725
0.3-0.4	3886
0.4-0.5	10357
0.5-0.6	2629
0.6-0.7	1043
0.7-0.8	165
0.8-0.85	3
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	0.8342	NPC287208
Intermediate Similarity	0.8112	NPC174672
Intermediate Similarity	0.8105	NPC267928
Intermediate Similarity	0.7929	NPC174758
Intermediate Similarity	0.7887	NPC19872
Intermediate Similarity	0.7853	NPC198673
Intermediate Similarity	0.7845	NPC476518
Intermediate Similarity	0.7802	NPC14651
Intermediate Similarity	0.7802	NPC121658
Intermediate Similarity	0.7796	NPC118776
Intermediate Similarity	0.7789	NPC82548
Intermediate Similarity	0.7784	NPC168911
Intermediate Similarity	0.7766	NPC20249
Intermediate Similarity	0.7765	NPC177404
Intermediate Similarity	0.7756	NPC17565
Intermediate Similarity	0.7736	NPC141053
Intermediate Similarity	0.7701	NPC161887
Intermediate Similarity	0.7701	NPC266551
Intermediate Similarity	0.7701	NPC219963
Intermediate Similarity	0.7697	NPC26850
Intermediate Similarity	0.7696	NPC274982
Intermediate Similarity	0.7692	NPC65277
Intermediate Similarity	0.7692	NPC239954
Intermediate Similarity	0.7685	NPC476287
Intermediate Similarity	0.7665	NPC470586
Intermediate Similarity	0.7663	NPC111624
Intermediate Similarity	0.7638	NPC16452
Intermediate Similarity	0.7638	NPC476581
Intermediate Similarity	0.7638	NPC36229
Intermediate Similarity	0.7588	NPC245816
Intermediate Similarity	0.7588	NPC476138
Intermediate Similarity	0.7582	NPC471178
Intermediate Similarity	0.7569	NPC59779
Intermediate Similarity	0.7569	NPC124542
Intermediate Similarity	0.7569	NPC471177
Intermediate Similarity	0.7552	NPC110741
Intermediate Similarity	0.7549	NPC26679
Intermediate Similarity	0.7528	NPC26872
Intermediate Similarity	0.7526	NPC195268
Intermediate Similarity	0.7526	NPC133140
Intermediate Similarity	0.7525	NPC315957
Intermediate Similarity	0.75	NPC472434
Intermediate Similarity	0.75	NPC475774
Intermediate Similarity	0.7488	NPC185782
Intermediate Similarity	0.7487	NPC232727
Intermediate Similarity	0.7487	NPC226202
Intermediate Similarity	0.7487	NPC31930
Intermediate Similarity	0.7465	NPC314954
Intermediate Similarity	0.7451	NPC123976
Intermediate Similarity	0.7451	NPC167860
Intermediate Similarity	0.7424	NPC212213
Intermediate Similarity	0.7413	NPC200836
Intermediate Similarity	0.7405	NPC1527
Intermediate Similarity	0.7398	NPC84853
Intermediate Similarity	0.7398	NPC289786
Intermediate Similarity	0.7387	NPC4071
Intermediate Similarity	0.7387	NPC476578
Intermediate Similarity	0.7387	NPC476582
Intermediate Similarity	0.7379	NPC296482
Intermediate Similarity	0.7379	NPC202605
Intermediate Similarity	0.7379	NPC112206
Intermediate Similarity	0.7379	NPC53069
Intermediate Similarity	0.7379	NPC202768
Intermediate Similarity	0.7376	NPC329708
Intermediate Similarity	0.7376	NPC165349
Intermediate Similarity	0.7376	NPC285558
Intermediate Similarity	0.7376	NPC274291
Intermediate Similarity	0.7376	NPC47059
Intermediate Similarity	0.7376	NPC264166
Intermediate Similarity	0.7376	NPC118832
Intermediate Similarity	0.7366	NPC290689
Intermediate Similarity	0.735	NPC121772
Intermediate Similarity	0.735	NPC176538
Intermediate Similarity	0.7337	NPC118511
Intermediate Similarity	0.733	NPC470474
Intermediate Similarity	0.732	NPC74382
Intermediate Similarity	0.732	NPC206251
Intermediate Similarity	0.7313	NPC472435
Intermediate Similarity	0.7289	NPC26543
Intermediate Similarity	0.7285	NPC99891
Intermediate Similarity	0.7281	NPC101543
Intermediate Similarity	0.7281	NPC469554
Intermediate Similarity	0.7277	NPC222592
Intermediate Similarity	0.7277	NPC168486
Intermediate Similarity	0.7277	NPC295898
Intermediate Similarity	0.7273	NPC8022
Intermediate Similarity	0.7273	NPC470799
Intermediate Similarity	0.7264	NPC477019
Intermediate Similarity	0.7264	NPC310118
Intermediate Similarity	0.7263	NPC283152
Intermediate Similarity	0.7251	NPC213530
Intermediate Similarity	0.7251	NPC168209
Intermediate Similarity	0.7251	NPC193267
Intermediate Similarity	0.725	NPC127085
Intermediate Similarity	0.7249	NPC312872
Intermediate Similarity	0.7245	NPC134079
Intermediate Similarity	0.7241	NPC53144
Intermediate Similarity	0.7236	NPC473053
Intermediate Similarity	0.7228	NPC285635
Intermediate Similarity	0.7228	NPC25899
Intermediate Similarity	0.7217	NPC472436
Intermediate Similarity	0.7217	NPC128115
Intermediate Similarity	0.7214	NPC187558
Intermediate Similarity	0.7212	NPC96405
Intermediate Similarity	0.7212	NPC171409
Intermediate Similarity	0.7204	NPC197141
Intermediate Similarity	0.7204	NPC473822
Intermediate Similarity	0.7194	NPC224327
Intermediate Similarity	0.7177	NPC162530
Intermediate Similarity	0.7176	NPC186351
Intermediate Similarity	0.717	NPC315804
Intermediate Similarity	0.717	NPC313804
Intermediate Similarity	0.7165	NPC284678
Intermediate Similarity	0.7163	NPC242923
Intermediate Similarity	0.7162	NPC471614
Intermediate Similarity	0.715	NPC13880
Intermediate Similarity	0.715	NPC216612
Intermediate Similarity	0.715	NPC243633
Intermediate Similarity	0.715	NPC175150
Intermediate Similarity	0.7136	NPC313189
Intermediate Similarity	0.7135	NPC472168
Intermediate Similarity	0.7129	NPC287437
Intermediate Similarity	0.7123	NPC196718
Intermediate Similarity	0.7121	NPC92111
Intermediate Similarity	0.712	NPC288943
Intermediate Similarity	0.7116	NPC322482
Intermediate Similarity	0.7115	NPC470020
Intermediate Similarity	0.7114	NPC224928
Intermediate Similarity	0.7109	NPC288349
Intermediate Similarity	0.7108	NPC211813
Intermediate Similarity	0.7103	NPC60621
Intermediate Similarity	0.7098	NPC72905
Intermediate Similarity	0.7097	NPC110151
Intermediate Similarity	0.7097	NPC48192
Intermediate Similarity	0.7094	NPC234197
Intermediate Similarity	0.7092	NPC204385
Intermediate Similarity	0.7078	NPC201508
Intermediate Similarity	0.7078	NPC260434
Intermediate Similarity	0.7077	NPC284559
Intermediate Similarity	0.7075	NPC473513
Intermediate Similarity	0.7075	NPC305984
Intermediate Similarity	0.7071	NPC76748
Intermediate Similarity	0.7067	NPC469589
Intermediate Similarity	0.7067	NPC316224
Intermediate Similarity	0.7059	NPC473057
Intermediate Similarity	0.7053	NPC258773
Intermediate Similarity	0.705	NPC307963
Intermediate Similarity	0.7048	NPC264176
Intermediate Similarity	0.7048	NPC251160
Intermediate Similarity	0.7047	NPC12649
Intermediate Similarity	0.7045	NPC102593
Intermediate Similarity	0.7044	NPC18487
Intermediate Similarity	0.7042	NPC173080
Intermediate Similarity	0.7041	NPC42591
Intermediate Similarity	0.7039	NPC470500
Intermediate Similarity	0.7037	NPC122436
Intermediate Similarity	0.7033	NPC85273
Intermediate Similarity	0.7028	NPC170114
Intermediate Similarity	0.702	NPC296527
Intermediate Similarity	0.7014	NPC236668
Intermediate Similarity	0.7009	NPC292958
Intermediate Similarity	0.7005	NPC472111
Intermediate Similarity	0.7005	NPC470164
Intermediate Similarity	0.7005	NPC323345
Intermediate Similarity	0.7	NPC324149
Intermediate Similarity	0.7	NPC473764
Intermediate Similarity	0.7	NPC208284
Intermediate Similarity	0.7	NPC314940
Remote Similarity	0.6995	NPC72211
Remote Similarity	0.6991	NPC75179
Remote Similarity	0.6981	NPC470549
Remote Similarity	0.6981	NPC146976
Remote Similarity	0.698	NPC194967
Remote Similarity	0.6977	NPC323969
Remote Similarity	0.6974	NPC161801
Remote Similarity	0.6972	NPC470018
Remote Similarity	0.6971	NPC316403
Remote Similarity	0.6971	NPC135549
Remote Similarity	0.697	NPC66083
Remote Similarity	0.6968	NPC49547
Remote Similarity	0.6967	NPC472098
Remote Similarity	0.6964	NPC101350
Remote Similarity	0.6963	NPC100079
Remote Similarity	0.6963	NPC23614
Remote Similarity	0.6963	NPC303658
Remote Similarity	0.6957	NPC137353
Remote Similarity	0.6957	NPC210256
Remote Similarity	0.6952	NPC5145
Remote Similarity	0.6952	NPC11464
Remote Similarity	0.6948	NPC152768
Remote Similarity	0.6948	NPC148183
Remote Similarity	0.6944	NPC471323
Remote Similarity	0.6941	NPC74575
Remote Similarity	0.6937	NPC180504
Remote Similarity	0.6937	NPC255800
Remote Similarity	0.6937	NPC96584
Remote Similarity	0.693	NPC308906
Remote Similarity	0.6927	NPC329747
Remote Similarity	0.6927	NPC11017
Remote Similarity	0.6923	NPC271792

Drug Structure

NPD4372 OpenBabel08211705262D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 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 3.0000 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 -5.1962 1.0000 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 0.8660 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 -5.1962 -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 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 -2.5981 -0.5000 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 -3.4641 -0.0000 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 -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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -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 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 25 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 17 2 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 20 2 0 0 0 0 12 13 1 0 0 0 0 12 21 2 0 0 0 0 13 22 2 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 20 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 M ISO 1 2 11 M END $$$$

External Identifiers

TTD	DIB005471
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	348.15
ALogP	-0.8192
MLogP	3.22
XLogP	4.929
HDA	3
HBD	0
Rotatable Bonds	9
TPSA	51.66
RO5 Violation	0