NPASS drugs

Drug Information

Drug ID:	NPD2794
Drug Name:	UD-CG-212
Molecular Formula:	C18H16N4O2
Canonical SMILES:	Oc1ccc(cc1)c1[nH]c2c(n1)cc(cc2)C1=NN=C(CC1C)O
Standard InCHI:	InChI=1S/C18H16N4O2/c1-10-8-16(24)21-22-17(10)12-4-7-14-15(9-12)20-18(19-14)11-2-5-13(23)6-3-11/h2-7,9-10,23H,8H2,1H3,(H,19,20)(H,21,24)
Standard InCHIKey:	QOAXSEARPHDXFC-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2794

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	486
0.1-0.2	3240
0.2-0.3	9604
0.3-0.4	10596
0.4-0.5	4611
0.5-0.6	1511
0.6-0.7	777
0.7-0.8	64
0.8-0.85	1
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	0.8341	NPC471603
Intermediate Similarity	0.7706	NPC130570
Intermediate Similarity	0.7626	NPC144114
Intermediate Similarity	0.7602	NPC187145
Intermediate Similarity	0.76	NPC94943
Intermediate Similarity	0.757	NPC294620
Intermediate Similarity	0.755	NPC190007
Intermediate Similarity	0.7525	NPC72980
Intermediate Similarity	0.7524	NPC223427
Intermediate Similarity	0.75	NPC212535
Intermediate Similarity	0.7488	NPC246700
Intermediate Similarity	0.7488	NPC153042
Intermediate Similarity	0.7437	NPC88363
Intermediate Similarity	0.7379	NPC324149
Intermediate Similarity	0.7363	NPC477891
Intermediate Similarity	0.734	NPC114209
Intermediate Similarity	0.7323	NPC208060
Intermediate Similarity	0.7321	NPC70956
Intermediate Similarity	0.7321	NPC243834
Intermediate Similarity	0.7317	NPC128751
Intermediate Similarity	0.7311	NPC291535
Intermediate Similarity	0.7311	NPC475112
Intermediate Similarity	0.7311	NPC475085
Intermediate Similarity	0.7295	NPC99666
Intermediate Similarity	0.7285	NPC48317
Intermediate Similarity	0.7284	NPC295452
Intermediate Similarity	0.7284	NPC171393
Intermediate Similarity	0.7282	NPC469497
Intermediate Similarity	0.7282	NPC106833
Intermediate Similarity	0.7273	NPC476688
Intermediate Similarity	0.7273	NPC476686
Intermediate Similarity	0.7273	NPC105758
Intermediate Similarity	0.7244	NPC2497
Intermediate Similarity	0.7243	NPC475070
Intermediate Similarity	0.7236	NPC474409
Intermediate Similarity	0.722	NPC314573
Intermediate Similarity	0.722	NPC473317
Intermediate Similarity	0.721	NPC39092
Intermediate Similarity	0.7208	NPC63109
Intermediate Similarity	0.719	NPC242209
Intermediate Similarity	0.7189	NPC476116
Intermediate Similarity	0.7176	NPC193777
Intermediate Similarity	0.7172	NPC278874
Intermediate Similarity	0.7169	NPC48353
Intermediate Similarity	0.7163	NPC470500
Intermediate Similarity	0.7143	NPC195314
Intermediate Similarity	0.7136	NPC249040
Intermediate Similarity	0.7124	NPC125597
Intermediate Similarity	0.7123	NPC242923
Intermediate Similarity	0.7089	NPC18487
Intermediate Similarity	0.7078	NPC5145
Intermediate Similarity	0.7054	NPC250178
Intermediate Similarity	0.7051	NPC476106
Intermediate Similarity	0.7042	NPC306376
Intermediate Similarity	0.7042	NPC72211
Intermediate Similarity	0.704	NPC304926
Intermediate Similarity	0.704	NPC476041
Intermediate Similarity	0.7035	NPC220851
Intermediate Similarity	0.7029	NPC472067
Intermediate Similarity	0.7029	NPC472066
Intermediate Similarity	0.7029	NPC472031
Intermediate Similarity	0.7028	NPC70259
Intermediate Similarity	0.7019	NPC46580
Intermediate Similarity	0.7013	NPC132329
Intermediate Similarity	0.7005	NPC314002
Remote Similarity	0.6996	NPC183407
Remote Similarity	0.6995	NPC474188
Remote Similarity	0.6987	NPC323244
Remote Similarity	0.6981	NPC280638
Remote Similarity	0.6981	NPC43787
Remote Similarity	0.6981	NPC205934
Remote Similarity	0.6978	NPC193267
Remote Similarity	0.6978	NPC213530
Remote Similarity	0.6971	NPC171171
Remote Similarity	0.697	NPC224632
Remote Similarity	0.6957	NPC204717
Remote Similarity	0.6957	NPC84478
Remote Similarity	0.6942	NPC314394
Remote Similarity	0.6936	NPC30540
Remote Similarity	0.693	NPC476167
Remote Similarity	0.6916	NPC77555
Remote Similarity	0.6913	NPC470126
Remote Similarity	0.6908	NPC220765
Remote Similarity	0.6906	NPC282247
Remote Similarity	0.6905	NPC230805
Remote Similarity	0.6901	NPC276517
Remote Similarity	0.6897	NPC34508
Remote Similarity	0.6892	NPC9894
Remote Similarity	0.6892	NPC23294
Remote Similarity	0.6884	NPC192315
Remote Similarity	0.6881	NPC162484
Remote Similarity	0.6878	NPC201697
Remote Similarity	0.6869	NPC300238
Remote Similarity	0.6867	NPC328924
Remote Similarity	0.6856	NPC288445
Remote Similarity	0.6853	NPC141353
Remote Similarity	0.6852	NPC128823
Remote Similarity	0.685	NPC159319
Remote Similarity	0.6847	NPC303951
Remote Similarity	0.6844	NPC74969
Remote Similarity	0.6844	NPC62995
Remote Similarity	0.6844	NPC330009
Remote Similarity	0.6844	NPC322064
Remote Similarity	0.6842	NPC476319
Remote Similarity	0.6842	NPC477532
Remote Similarity	0.6838	NPC77101
Remote Similarity	0.6835	NPC199277
Remote Similarity	0.6835	NPC135887
Remote Similarity	0.6833	NPC475910
Remote Similarity	0.6833	NPC39679
Remote Similarity	0.6829	NPC74619
Remote Similarity	0.6828	NPC473179
Remote Similarity	0.6827	NPC176127
Remote Similarity	0.6825	NPC472289
Remote Similarity	0.6824	NPC160666
Remote Similarity	0.6822	NPC131017
Remote Similarity	0.682	NPC329747
Remote Similarity	0.6818	NPC51854
Remote Similarity	0.6814	NPC259545
Remote Similarity	0.6814	NPC293151
Remote Similarity	0.6812	NPC280272
Remote Similarity	0.681	NPC252251
Remote Similarity	0.6809	NPC208898
Remote Similarity	0.6809	NPC216159
Remote Similarity	0.6804	NPC53144
Remote Similarity	0.6802	NPC209769
Remote Similarity	0.68	NPC16667
Remote Similarity	0.6798	NPC280548
Remote Similarity	0.6796	NPC96890
Remote Similarity	0.6796	NPC184964
Remote Similarity	0.6789	NPC232727
Remote Similarity	0.6789	NPC476044
Remote Similarity	0.6789	NPC267423
Remote Similarity	0.6781	NPC209174
Remote Similarity	0.6777	NPC9729
Remote Similarity	0.6777	NPC254762
Remote Similarity	0.6773	NPC285558
Remote Similarity	0.6771	NPC42483
Remote Similarity	0.6771	NPC199667
Remote Similarity	0.6771	NPC167860
Remote Similarity	0.6771	NPC123976
Remote Similarity	0.6768	NPC285469
Remote Similarity	0.6767	NPC6215
Remote Similarity	0.6766	NPC32028
Remote Similarity	0.6763	NPC270009
Remote Similarity	0.6757	NPC476465
Remote Similarity	0.6757	NPC86834
Remote Similarity	0.6757	NPC210828
Remote Similarity	0.6757	NPC71238
Remote Similarity	0.6756	NPC266931
Remote Similarity	0.6756	NPC471080
Remote Similarity	0.6756	NPC469592
Remote Similarity	0.6754	NPC308906
Remote Similarity	0.6752	NPC477531
Remote Similarity	0.674	NPC27041
Remote Similarity	0.6738	NPC253580
Remote Similarity	0.6738	NPC471762
Remote Similarity	0.6736	NPC472068
Remote Similarity	0.6735	NPC314882
Remote Similarity	0.6732	NPC471294
Remote Similarity	0.6731	NPC477633
Remote Similarity	0.6727	NPC476098
Remote Similarity	0.6726	NPC473181
Remote Similarity	0.6725	NPC86078
Remote Similarity	0.6724	NPC214142
Remote Similarity	0.6724	NPC103687
Remote Similarity	0.6724	NPC24370
Remote Similarity	0.6724	NPC132631
Remote Similarity	0.6724	NPC319232
Remote Similarity	0.6722	NPC160898
Remote Similarity	0.6716	NPC315214
Remote Similarity	0.6716	NPC164664
Remote Similarity	0.6716	NPC47298
Remote Similarity	0.6711	NPC128084
Remote Similarity	0.671	NPC51388
Remote Similarity	0.6709	NPC295228
Remote Similarity	0.6709	NPC326363
Remote Similarity	0.6699	NPC317054
Remote Similarity	0.6699	NPC192270
Remote Similarity	0.6696	NPC469928
Remote Similarity	0.6695	NPC261251
Remote Similarity	0.6695	NPC124920
Remote Similarity	0.6695	NPC34580
Remote Similarity	0.6695	NPC118559
Remote Similarity	0.6695	NPC304307
Remote Similarity	0.6684	NPC124005
Remote Similarity	0.6683	NPC184476
Remote Similarity	0.6683	NPC232340
Remote Similarity	0.6682	NPC156704
Remote Similarity	0.6682	NPC211813
Remote Similarity	0.6681	NPC478074
Remote Similarity	0.6681	NPC31700
Remote Similarity	0.668	NPC117980
Remote Similarity	0.6667	NPC63751
Remote Similarity	0.6667	NPC100547
Remote Similarity	0.6667	NPC470501
Remote Similarity	0.6667	NPC19679
Remote Similarity	0.6667	NPC242928
Remote Similarity	0.6667	NPC54981
Remote Similarity	0.6667	NPC176538

Drug Structure

NPD2794 OpenBabel08211702552D 27 30 0 0 1 0 0 0 0 0999 V2000 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5029 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5029 1.3660 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 -7.5029 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5029 1.3660 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 -0.0000 -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 -0.8660 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.0029 0.5000 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 -8.0029 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 -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 -5.0029 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 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 -9.0029 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7242 2.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5029 1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 11 2 0 0 0 0 3 6 2 0 0 0 0 3 11 1 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 24 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 25 1 0 0 0 0 21 22 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010019
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	320.13
ALogP	-0.7383
MLogP	2.78
XLogP	3.579
HDA	5
HBD	3
Rotatable Bonds	5
TPSA	93.86
RO5 Violation	0