NPASS drugs

Drug Information

Drug ID:	NPD2744
Drug Name:	Rg-1530
Molecular Formula:	C18H14ClFN4O
Canonical SMILES:	COc1cc2nc3[nH][nH]c(c3nc(c2cc1F)c1ccccc1Cl)C
Standard InCHI:	InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24)
Standard InCHIKey:	UOVCGJXDGOGOCZ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2744

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	447
0.1-0.2	3091
0.2-0.3	9839
0.3-0.4	5408
0.4-0.5	10571
0.5-0.6	1458
0.6-0.7	76
0.7-0.8	0
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
Remote Similarity	0.6648	NPC219383
Remote Similarity	0.6615	NPC473432
Remote Similarity	0.6582	NPC84478
Remote Similarity	0.6492	NPC477888
Remote Similarity	0.648	NPC28368
Remote Similarity	0.6452	NPC10730
Remote Similarity	0.6452	NPC10875
Remote Similarity	0.6418	NPC471593
Remote Similarity	0.6417	NPC26850
Remote Similarity	0.6377	NPC329747
Remote Similarity	0.6349	NPC235628
Remote Similarity	0.6344	NPC26872
Remote Similarity	0.6311	NPC70956
Remote Similarity	0.6311	NPC243834
Remote Similarity	0.6296	NPC226914
Remote Similarity	0.6293	NPC131017
Remote Similarity	0.628	NPC72211
Remote Similarity	0.6276	NPC168153
Remote Similarity	0.6263	NPC265383
Remote Similarity	0.6262	NPC70259
Remote Similarity	0.6244	NPC9475
Remote Similarity	0.6231	NPC260118
Remote Similarity	0.6214	NPC43787
Remote Similarity	0.6214	NPC205934
Remote Similarity	0.6201	NPC166667
Remote Similarity	0.62	NPC215747
Remote Similarity	0.62	NPC311936
Remote Similarity	0.62	NPC192939
Remote Similarity	0.619	NPC232727
Remote Similarity	0.6181	NPC70092
Remote Similarity	0.6179	NPC285558
Remote Similarity	0.6176	NPC174629
Remote Similarity	0.6169	NPC62069
Remote Similarity	0.6169	NPC119579
Remote Similarity	0.6139	NPC28425
Remote Similarity	0.6132	NPC162484
Remote Similarity	0.6119	NPC176127
Remote Similarity	0.6117	NPC204970
Remote Similarity	0.6117	NPC13397
Remote Similarity	0.6111	NPC167860
Remote Similarity	0.6111	NPC123976
Remote Similarity	0.6094	NPC306366
Remote Similarity	0.6093	NPC475910
Remote Similarity	0.6085	NPC475085
Remote Similarity	0.6085	NPC291535
Remote Similarity	0.6085	NPC135887
Remote Similarity	0.6085	NPC475112
Remote Similarity	0.6085	NPC199277
Remote Similarity	0.6078	NPC469830
Remote Similarity	0.6062	NPC177404
Remote Similarity	0.6061	NPC312872
Remote Similarity	0.6059	NPC473007
Remote Similarity	0.6059	NPC43275
Remote Similarity	0.6056	NPC237227
Remote Similarity	0.605	NPC56271
Remote Similarity	0.6047	NPC193777
Remote Similarity	0.6041	NPC310894
Remote Similarity	0.604	NPC471785
Remote Similarity	0.6038	NPC476044
Remote Similarity	0.6038	NPC267423
Remote Similarity	0.6034	NPC325013
Remote Similarity	0.6032	NPC184161
Remote Similarity	0.6029	NPC204385
Remote Similarity	0.6029	NPC13880
Remote Similarity	0.6019	NPC296742
Remote Similarity	0.6009	NPC52801
Remote Similarity	0.6009	NPC295898
Remote Similarity	0.6	NPC477890
Remote Similarity	0.6	NPC283152
Remote Similarity	0.6	NPC219170
Remote Similarity	0.6	NPC299582
Remote Similarity	0.6	NPC69213
Remote Similarity	0.6	NPC180253
Remote Similarity	0.6	NPC204179
Remote Similarity	0.6	NPC470549
Remote Similarity	0.6	NPC476106
Remote Similarity	0.599	NPC28510
Remote Similarity	0.5981	NPC223427
Remote Similarity	0.5981	NPC473460
Remote Similarity	0.598	NPC276060
Remote Similarity	0.5973	NPC170114
Remote Similarity	0.5972	NPC4687
Remote Similarity	0.5972	NPC249583
Remote Similarity	0.5971	NPC242928
Remote Similarity	0.5971	NPC224293
Remote Similarity	0.597	NPC72980
Remote Similarity	0.5965	NPC471762
Remote Similarity	0.5955	NPC471080
Remote Similarity	0.5955	NPC469592
Remote Similarity	0.5944	NPC184437
Remote Similarity	0.5943	NPC18487
Remote Similarity	0.5942	NPC112676
Remote Similarity	0.5942	NPC473008
Remote Similarity	0.5941	NPC323948
Remote Similarity	0.5939	NPC208280
Remote Similarity	0.5938	NPC477889
Remote Similarity	0.5938	NPC315257
Remote Similarity	0.593	NPC317564
Remote Similarity	0.5924	NPC314113
Remote Similarity	0.5922	NPC232872
Remote Similarity	0.592	NPC471314
Remote Similarity	0.592	NPC471315
Remote Similarity	0.5919	NPC473041
Remote Similarity	0.5917	NPC201697
Remote Similarity	0.5915	NPC315957
Remote Similarity	0.5915	NPC121772
Remote Similarity	0.5911	NPC206201
Remote Similarity	0.5911	NPC474798
Remote Similarity	0.5902	NPC94943
Remote Similarity	0.5895	NPC66777
Remote Similarity	0.5894	NPC22928
Remote Similarity	0.5893	NPC193267
Remote Similarity	0.5893	NPC213530
Remote Similarity	0.5888	NPC238430
Remote Similarity	0.5888	NPC19555
Remote Similarity	0.5885	NPC79213
Remote Similarity	0.5882	NPC212535
Remote Similarity	0.588	NPC14339
Remote Similarity	0.588	NPC470930
Remote Similarity	0.5874	NPC305984
Remote Similarity	0.5872	NPC476465
Remote Similarity	0.5871	NPC288943
Remote Similarity	0.5867	NPC118511
Remote Similarity	0.5864	NPC87413
Remote Similarity	0.5854	NPC190007
Remote Similarity	0.585	NPC73280
Remote Similarity	0.585	NPC474409
Remote Similarity	0.5848	NPC469594
Remote Similarity	0.5848	NPC303658
Remote Similarity	0.5845	NPC469589
Remote Similarity	0.5841	NPC329793
Remote Similarity	0.5841	NPC11017
Remote Similarity	0.5838	NPC41801
Remote Similarity	0.5838	NPC24954
Remote Similarity	0.5837	NPC48353
Remote Similarity	0.5837	NPC308137
Remote Similarity	0.5837	NPC22476
Remote Similarity	0.5837	NPC475411
Remote Similarity	0.5837	NPC310211
Remote Similarity	0.5829	NPC29472
Remote Similarity	0.5829	NPC230313
Remote Similarity	0.5829	NPC243626
Remote Similarity	0.5825	NPC474498
Remote Similarity	0.5822	NPC473179
Remote Similarity	0.5819	NPC29477
Remote Similarity	0.5818	NPC11464
Remote Similarity	0.5817	NPC296527
Remote Similarity	0.5816	NPC72291
Remote Similarity	0.5814	NPC470586
Remote Similarity	0.5813	NPC316161
Remote Similarity	0.581	NPC294244
Remote Similarity	0.5806	NPC473422
Remote Similarity	0.5804	NPC169402
Remote Similarity	0.5802	NPC194967
Remote Similarity	0.58	NPC85482
Remote Similarity	0.5799	NPC264782
Remote Similarity	0.5795	NPC328267
Remote Similarity	0.5795	NPC291359
Remote Similarity	0.5789	NPC76748
Remote Similarity	0.5789	NPC147957
Remote Similarity	0.5789	NPC258992
Remote Similarity	0.5785	NPC116238
Remote Similarity	0.5783	NPC97811
Remote Similarity	0.5775	NPC272706
Remote Similarity	0.5773	NPC174758
Remote Similarity	0.5773	NPC473181
Remote Similarity	0.5771	NPC225381
Remote Similarity	0.5771	NPC477532
Remote Similarity	0.5769	NPC66083
Remote Similarity	0.5767	NPC176538
Remote Similarity	0.5767	NPC19872
Remote Similarity	0.5766	NPC264176
Remote Similarity	0.5765	NPC285635
Remote Similarity	0.5762	NPC92111
Remote Similarity	0.5759	NPC152768
Remote Similarity	0.5759	NPC148183
Remote Similarity	0.5749	NPC42591
Remote Similarity	0.5747	NPC263835
Remote Similarity	0.5747	NPC199667
Remote Similarity	0.5746	NPC313466
Remote Similarity	0.574	NPC478074
Remote Similarity	0.5736	NPC133470
Remote Similarity	0.5736	NPC289776
Remote Similarity	0.5736	NPC191863
Remote Similarity	0.5731	NPC303370
Remote Similarity	0.5728	NPC272375
Remote Similarity	0.5728	NPC469831
Remote Similarity	0.5728	NPC98197
Remote Similarity	0.5727	NPC150239
Remote Similarity	0.5727	NPC470931
Remote Similarity	0.5727	NPC477533
Remote Similarity	0.5723	NPC37584
Remote Similarity	0.5721	NPC128823
Remote Similarity	0.5714	NPC473005
Remote Similarity	0.5714	NPC473569
Remote Similarity	0.5714	NPC103250
Remote Similarity	0.5714	NPC474059
Remote Similarity	0.5708	NPC307963
Remote Similarity	0.5708	NPC247803
Remote Similarity	0.5708	NPC46561

Drug Structure

NPD2744 OpenBabel08211702552D 27 30 0 0 0 0 0 0 0 0999 V2000 -1.1919 -2.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1855 4.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3342 -1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0673 -0.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3787 -1.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8448 0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9176 1.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1855 2.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 -1.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 1.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8892 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9176 2.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1855 1.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 3.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2006 0.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6667 1.4729 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7836 3.1013 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2546 1.2360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5204 -0.6205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 -0.9996 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 -3.0515 4.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 -1.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7911 0.6117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 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 6 1 0 0 0 0 5 10 2 0 0 0 0 6 12 2 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 22 2 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	356.08
ALogP	0.1833
MLogP	2.67
XLogP	4.36
HDA	4
HBD	2
Rotatable Bonds	6
TPSA	58.01
RO5 Violation	0