NPASS drugs

Drug Information

Drug ID:	NPD1252
Drug Name:
Molecular Formula:	C14H13FN2O2
Canonical SMILES:	CN=C1CCC(=C(N1)[18F])c1cc2c(o1)ccc(c2)O
Standard InCHI:	InChI=1S/C14H13FN2O2/c1-16-13-5-3-10(14(15)17-13)12-7-8-6-9(18)2-4-11(8)19-12/h2,4,6-7,18H,3,5H2,1H3,(H,16,17)/i15-1
Standard InCHIKey:	YSYDRBURIBLQHZ-HUYCHCPVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1252

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	221
0.1-0.2	1165
0.2-0.3	4696
0.3-0.4	8133
0.4-0.5	3240
0.5-0.6	9219
0.6-0.7	4177
0.7-0.8	39
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	0.7326	NPC98926
Intermediate Similarity	0.7305	NPC163029
Intermediate Similarity	0.7278	NPC112757
Intermediate Similarity	0.7247	NPC473193
Intermediate Similarity	0.7225	NPC155144
Intermediate Similarity	0.7219	NPC62735
Intermediate Similarity	0.7191	NPC473194
Intermediate Similarity	0.716	NPC130976
Intermediate Similarity	0.7143	NPC17816
Intermediate Similarity	0.7119	NPC78335
Intermediate Similarity	0.7119	NPC167576
Intermediate Similarity	0.7119	NPC230713
Intermediate Similarity	0.7095	NPC290927
Intermediate Similarity	0.7095	NPC72370
Intermediate Similarity	0.7095	NPC472462
Intermediate Similarity	0.7083	NPC265793
Intermediate Similarity	0.7079	NPC170169
Intermediate Similarity	0.7079	NPC193976
Intermediate Similarity	0.7079	NPC23668
Intermediate Similarity	0.7079	NPC115324
Intermediate Similarity	0.7062	NPC178202
Intermediate Similarity	0.7056	NPC99199
Intermediate Similarity	0.7048	NPC7569
Intermediate Similarity	0.7048	NPC278787
Intermediate Similarity	0.7039	NPC125300
Intermediate Similarity	0.7039	NPC207624
Intermediate Similarity	0.7039	NPC142308
Intermediate Similarity	0.7033	NPC16935
Intermediate Similarity	0.7018	NPC98395
Intermediate Similarity	0.7017	NPC45131
Intermediate Similarity	0.7011	NPC159855
Intermediate Similarity	0.7011	NPC53192
Intermediate Similarity	0.7011	NPC169479
Intermediate Similarity	0.7006	NPC141549
Intermediate Similarity	0.7	NPC471316
Intermediate Similarity	0.7	NPC64157
Intermediate Similarity	0.7	NPC84721
Intermediate Similarity	0.7	NPC278832
Intermediate Similarity	0.7	NPC235333
Remote Similarity	0.6994	NPC145673
Remote Similarity	0.6983	NPC58668
Remote Similarity	0.6983	NPC106372
Remote Similarity	0.6978	NPC268360
Remote Similarity	0.6977	NPC18457
Remote Similarity	0.6971	NPC469642
Remote Similarity	0.6971	NPC225884
Remote Similarity	0.6971	NPC302181
Remote Similarity	0.6966	NPC37226
Remote Similarity	0.6966	NPC226644
Remote Similarity	0.6966	NPC226578
Remote Similarity	0.6961	NPC198490
Remote Similarity	0.6961	NPC148938
Remote Similarity	0.6961	NPC213936
Remote Similarity	0.6961	NPC268008
Remote Similarity	0.6961	NPC297531
Remote Similarity	0.6957	NPC188486
Remote Similarity	0.6957	NPC24761
Remote Similarity	0.6949	NPC150215
Remote Similarity	0.694	NPC196879
Remote Similarity	0.6932	NPC230943
Remote Similarity	0.6927	NPC13282
Remote Similarity	0.6927	NPC120105
Remote Similarity	0.6927	NPC101957
Remote Similarity	0.6919	NPC84515
Remote Similarity	0.6919	NPC473196
Remote Similarity	0.6919	NPC312056
Remote Similarity	0.691	NPC186397
Remote Similarity	0.691	NPC272194
Remote Similarity	0.691	NPC37135
Remote Similarity	0.6906	NPC183874
Remote Similarity	0.6897	NPC28337
Remote Similarity	0.6893	NPC308799
Remote Similarity	0.6893	NPC210826
Remote Similarity	0.6893	NPC300267
Remote Similarity	0.6893	NPC51641
Remote Similarity	0.6889	NPC149085
Remote Similarity	0.6885	NPC212967
Remote Similarity	0.6885	NPC164110
Remote Similarity	0.6885	NPC246647
Remote Similarity	0.6885	NPC96342
Remote Similarity	0.6882	NPC1706
Remote Similarity	0.6882	NPC59295
Remote Similarity	0.6882	NPC39305
Remote Similarity	0.6882	NPC1755
Remote Similarity	0.6882	NPC263092
Remote Similarity	0.6879	NPC475012
Remote Similarity	0.6872	NPC221868
Remote Similarity	0.6872	NPC37208
Remote Similarity	0.6872	NPC223988
Remote Similarity	0.6872	NPC266499
Remote Similarity	0.6868	NPC80489
Remote Similarity	0.6865	NPC269117
Remote Similarity	0.6864	NPC118253
Remote Similarity	0.6854	NPC12148
Remote Similarity	0.6854	NPC113428
Remote Similarity	0.6854	NPC61284
Remote Similarity	0.6854	NPC130581
Remote Similarity	0.6854	NPC252208
Remote Similarity	0.6851	NPC67654
Remote Similarity	0.6851	NPC60211
Remote Similarity	0.6851	NPC253872
Remote Similarity	0.6845	NPC477645
Remote Similarity	0.6845	NPC29411
Remote Similarity	0.6845	NPC36320
Remote Similarity	0.6831	NPC180924
Remote Similarity	0.6831	NPC137100
Remote Similarity	0.6831	NPC472461
Remote Similarity	0.6828	NPC193998
Remote Similarity	0.6828	NPC238995
Remote Similarity	0.6821	NPC228661
Remote Similarity	0.6818	NPC1534
Remote Similarity	0.6818	NPC313036
Remote Similarity	0.6818	NPC17760
Remote Similarity	0.6816	NPC12367
Remote Similarity	0.6816	NPC135325
Remote Similarity	0.6816	NPC216624
Remote Similarity	0.6816	NPC118726
Remote Similarity	0.6813	NPC213608
Remote Similarity	0.6813	NPC1477
Remote Similarity	0.6809	NPC277480
Remote Similarity	0.6802	NPC472881
Remote Similarity	0.6798	NPC161544
Remote Similarity	0.6796	NPC14390
Remote Similarity	0.6796	NPC156244
Remote Similarity	0.6796	NPC116604
Remote Similarity	0.6796	NPC149614
Remote Similarity	0.6793	NPC65504
Remote Similarity	0.6791	NPC110257
Remote Similarity	0.6791	NPC133065
Remote Similarity	0.6782	NPC475045
Remote Similarity	0.6778	NPC317492
Remote Similarity	0.6778	NPC39929
Remote Similarity	0.6778	NPC296030
Remote Similarity	0.6776	NPC233776
Remote Similarity	0.6772	NPC247973
Remote Similarity	0.6772	NPC50394
Remote Similarity	0.6766	NPC298884
Remote Similarity	0.6766	NPC22783
Remote Similarity	0.6761	NPC18714
Remote Similarity	0.6761	NPC103752
Remote Similarity	0.676	NPC46941
Remote Similarity	0.676	NPC275772
Remote Similarity	0.676	NPC239312
Remote Similarity	0.676	NPC17101
Remote Similarity	0.676	NPC77903
Remote Similarity	0.676	NPC130230
Remote Similarity	0.6758	NPC263676
Remote Similarity	0.6758	NPC41326
Remote Similarity	0.6758	NPC5871
Remote Similarity	0.6757	NPC472877
Remote Similarity	0.6757	NPC228501
Remote Similarity	0.6755	NPC39306
Remote Similarity	0.6755	NPC291110
Remote Similarity	0.6755	NPC45449
Remote Similarity	0.6755	NPC37183
Remote Similarity	0.6754	NPC247964
Remote Similarity	0.6747	NPC224657
Remote Similarity	0.6746	NPC109778
Remote Similarity	0.6743	NPC137009
Remote Similarity	0.6743	NPC138438
Remote Similarity	0.6743	NPC475044
Remote Similarity	0.6743	NPC908
Remote Similarity	0.6743	NPC475063
Remote Similarity	0.6742	NPC131766
Remote Similarity	0.674	NPC179183
Remote Similarity	0.674	NPC155882
Remote Similarity	0.674	NPC45873
Remote Similarity	0.674	NPC37348
Remote Similarity	0.674	NPC184136
Remote Similarity	0.674	NPC62042
Remote Similarity	0.674	NPC306821
Remote Similarity	0.674	NPC227122
Remote Similarity	0.6739	NPC247677
Remote Similarity	0.6739	NPC160015
Remote Similarity	0.6738	NPC272722
Remote Similarity	0.6726	NPC2401
Remote Similarity	0.6724	NPC474943
Remote Similarity	0.6724	NPC475005
Remote Similarity	0.6722	NPC194856
Remote Similarity	0.6722	NPC276930
Remote Similarity	0.6722	NPC168085
Remote Similarity	0.6721	NPC158261
Remote Similarity	0.6721	NPC271779
Remote Similarity	0.6721	NPC95842
Remote Similarity	0.6721	NPC280530
Remote Similarity	0.6721	NPC280937
Remote Similarity	0.6721	NPC178964
Remote Similarity	0.6721	NPC167091
Remote Similarity	0.6721	NPC88645
Remote Similarity	0.6721	NPC206238
Remote Similarity	0.6721	NPC292214
Remote Similarity	0.6721	NPC42458
Remote Similarity	0.672	NPC220582
Remote Similarity	0.672	NPC304839
Remote Similarity	0.672	NPC300680
Remote Similarity	0.6719	NPC233956
Remote Similarity	0.6719	NPC310794
Remote Similarity	0.6705	NPC242712
Remote Similarity	0.6705	NPC151113
Remote Similarity	0.6704	NPC190572

Drug Structure

NPD1252 OpenBabel08211700192D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 N 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 6.6369 0.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5029 -0.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 19 1 0 0 0 0 12 19 1 0 0 0 0 13 16 2 3 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 M ISO 1 15 18 M END $$$$

External Identifiers

TTD	DNCL001991
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	71306407
ChEBI
CAS Number

Drug Properties

Molecular Weight	260.10
ALogP	-0.7475
MLogP	2.45
XLogP	2.14
HDA	2
HBD	2
Rotatable Bonds	4
TPSA	57.76
RO5 Violation	0