NPASS drugs

Drug Information

Drug ID:	NPD3781
Drug Name:	Telatinib
Molecular Formula:	C20H16ClN5O3
Canonical SMILES:	CNC(=O)c1nccc(c1)COc1nnc(c2c1occ2)Nc1ccc(cc1)Cl
Standard InCHI:	InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25)
Standard InCHIKey:	QFCXANHHBCGMAS-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3781

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	639
0.1-0.2	7344
0.2-0.3	6485
0.3-0.4	11902
0.4-0.5	2818
0.5-0.6	1522
0.6-0.7	178
0.7-0.8	2
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	0.7091	NPC258048
Intermediate Similarity	0.7025	NPC152620
Remote Similarity	0.6981	NPC196718
Remote Similarity	0.6931	NPC53534
Remote Similarity	0.6917	NPC102593
Remote Similarity	0.6877	NPC240384
Remote Similarity	0.6728	NPC101350
Remote Similarity	0.6691	NPC235685
Remote Similarity	0.6631	NPC165964
Remote Similarity	0.6618	NPC148889
Remote Similarity	0.6607	NPC56271
Remote Similarity	0.6541	NPC323969
Remote Similarity	0.653	NPC122436
Remote Similarity	0.6516	NPC328928
Remote Similarity	0.6511	NPC316224
Remote Similarity	0.6507	NPC260434
Remote Similarity	0.65	NPC161801
Remote Similarity	0.6465	NPC196449
Remote Similarity	0.6465	NPC314222
Remote Similarity	0.6442	NPC168209
Remote Similarity	0.6436	NPC182222
Remote Similarity	0.6434	NPC66777
Remote Similarity	0.6431	NPC216612
Remote Similarity	0.6418	NPC63971
Remote Similarity	0.6418	NPC91868
Remote Similarity	0.64	NPC180504
Remote Similarity	0.64	NPC329631
Remote Similarity	0.6397	NPC257851
Remote Similarity	0.6393	NPC75179
Remote Similarity	0.6377	NPC236668
Remote Similarity	0.6374	NPC471762
Remote Similarity	0.637	NPC175150
Remote Similarity	0.637	NPC243633
Remote Similarity	0.6364	NPC475301
Remote Similarity	0.6364	NPC326930
Remote Similarity	0.6353	NPC146976
Remote Similarity	0.6343	NPC197141
Remote Similarity	0.6338	NPC26543
Remote Similarity	0.6337	NPC157931
Remote Similarity	0.6331	NPC472061
Remote Similarity	0.6319	NPC116701
Remote Similarity	0.6304	NPC469554
Remote Similarity	0.6303	NPC270515
Remote Similarity	0.6302	NPC9482
Remote Similarity	0.6298	NPC472064
Remote Similarity	0.6295	NPC477549
Remote Similarity	0.6288	NPC472070
Remote Similarity	0.6285	NPC13603
Remote Similarity	0.6282	NPC141053
Remote Similarity	0.6277	NPC192712
Remote Similarity	0.6276	NPC473833
Remote Similarity	0.6271	NPC473639
Remote Similarity	0.6268	NPC267853
Remote Similarity	0.6268	NPC315062
Remote Similarity	0.6267	NPC132385
Remote Similarity	0.6255	NPC103361
Remote Similarity	0.625	NPC303374
Remote Similarity	0.625	NPC85879
Remote Similarity	0.625	NPC472435
Remote Similarity	0.625	NPC53255
Remote Similarity	0.625	NPC287208
Remote Similarity	0.6245	NPC49547
Remote Similarity	0.6245	NPC472069
Remote Similarity	0.6245	NPC472063
Remote Similarity	0.6245	NPC244897
Remote Similarity	0.6245	NPC472062
Remote Similarity	0.6241	NPC74619
Remote Similarity	0.6231	NPC50511
Remote Similarity	0.6227	NPC322482
Remote Similarity	0.6206	NPC119134
Remote Similarity	0.6201	NPC316411
Remote Similarity	0.6198	NPC315499
Remote Similarity	0.6196	NPC314954
Remote Similarity	0.6192	NPC284338
Remote Similarity	0.6187	NPC207686
Remote Similarity	0.6187	NPC101543
Remote Similarity	0.6186	NPC472436
Remote Similarity	0.6176	NPC472099
Remote Similarity	0.6175	NPC475533
Remote Similarity	0.6173	NPC24019
Remote Similarity	0.617	NPC471614
Remote Similarity	0.6162	NPC309919
Remote Similarity	0.6159	NPC478078
Remote Similarity	0.6159	NPC74575
Remote Similarity	0.6157	NPC184680
Remote Similarity	0.6154	NPC475315
Remote Similarity	0.6154	NPC324619
Remote Similarity	0.6151	NPC63109
Remote Similarity	0.6143	NPC34770
Remote Similarity	0.6142	NPC123839
Remote Similarity	0.6142	NPC269367
Remote Similarity	0.614	NPC208522
Remote Similarity	0.614	NPC298436
Remote Similarity	0.614	NPC472434
Remote Similarity	0.6135	NPC470785
Remote Similarity	0.6131	NPC210434
Remote Similarity	0.6128	NPC476465
Remote Similarity	0.6127	NPC166712
Remote Similarity	0.6125	NPC27041
Remote Similarity	0.6121	NPC108342
Remote Similarity	0.6119	NPC146418
Remote Similarity	0.6115	NPC471979
Remote Similarity	0.6115	NPC106824
Remote Similarity	0.6111	NPC50562
Remote Similarity	0.6111	NPC51854
Remote Similarity	0.6111	NPC477979
Remote Similarity	0.6107	NPC19872
Remote Similarity	0.6107	NPC172222
Remote Similarity	0.6105	NPC188400
Remote Similarity	0.6105	NPC142385
Remote Similarity	0.6103	NPC314270
Remote Similarity	0.6103	NPC131885
Remote Similarity	0.6103	NPC314882
Remote Similarity	0.6101	NPC186351
Remote Similarity	0.61	NPC135950
Remote Similarity	0.6099	NPC189903
Remote Similarity	0.6099	NPC182907
Remote Similarity	0.6099	NPC104712
Remote Similarity	0.6097	NPC264176
Remote Similarity	0.6097	NPC118940
Remote Similarity	0.6097	NPC26679
Remote Similarity	0.6093	NPC217176
Remote Similarity	0.6089	NPC322064
Remote Similarity	0.6089	NPC67658
Remote Similarity	0.6088	NPC215837
Remote Similarity	0.6085	NPC39370
Remote Similarity	0.6084	NPC78609
Remote Similarity	0.6081	NPC288987
Remote Similarity	0.6079	NPC246381
Remote Similarity	0.6076	NPC9729
Remote Similarity	0.6075	NPC472259
Remote Similarity	0.6075	NPC478006
Remote Similarity	0.6071	NPC473186
Remote Similarity	0.607	NPC124300
Remote Similarity	0.6068	NPC471978
Remote Similarity	0.6067	NPC266249
Remote Similarity	0.6066	NPC305984
Remote Similarity	0.6065	NPC470018
Remote Similarity	0.6063	NPC58209
Remote Similarity	0.6058	NPC54066
Remote Similarity	0.6057	NPC278525
Remote Similarity	0.6056	NPC477585
Remote Similarity	0.6056	NPC477588
Remote Similarity	0.6056	NPC477586
Remote Similarity	0.6056	NPC477590
Remote Similarity	0.6055	NPC203373
Remote Similarity	0.6053	NPC472065
Remote Similarity	0.6052	NPC153452
Remote Similarity	0.6052	NPC16066
Remote Similarity	0.605	NPC323198
Remote Similarity	0.605	NPC22481
Remote Similarity	0.605	NPC323752
Remote Similarity	0.6049	NPC291609
Remote Similarity	0.6045	NPC174672
Remote Similarity	0.6043	NPC140296
Remote Similarity	0.6042	NPC15801
Remote Similarity	0.604	NPC478009
Remote Similarity	0.604	NPC478010
Remote Similarity	0.6036	NPC60621
Remote Similarity	0.6034	NPC137353
Remote Similarity	0.6029	NPC97746
Remote Similarity	0.6029	NPC152768
Remote Similarity	0.6029	NPC177996
Remote Similarity	0.6029	NPC148183
Remote Similarity	0.6029	NPC147983
Remote Similarity	0.6028	NPC90875
Remote Similarity	0.6028	NPC208898
Remote Similarity	0.6028	NPC253675
Remote Similarity	0.6022	NPC74360
Remote Similarity	0.6022	NPC194740
Remote Similarity	0.6022	NPC123976
Remote Similarity	0.6022	NPC167860
Remote Similarity	0.6021	NPC166722
Remote Similarity	0.6021	NPC470784
Remote Similarity	0.6014	NPC233334
Remote Similarity	0.6014	NPC72905
Remote Similarity	0.6007	NPC310618
Remote Similarity	0.6007	NPC315467
Remote Similarity	0.6	NPC185197
Remote Similarity	0.6	NPC169716
Remote Similarity	0.5993	NPC160100
Remote Similarity	0.5993	NPC208364
Remote Similarity	0.5993	NPC229893
Remote Similarity	0.5992	NPC267928
Remote Similarity	0.5986	NPC477589
Remote Similarity	0.5986	NPC244536
Remote Similarity	0.5986	NPC477587
Remote Similarity	0.5985	NPC174758
Remote Similarity	0.5985	NPC185782
Remote Similarity	0.5979	NPC99891
Remote Similarity	0.5979	NPC210296
Remote Similarity	0.5978	NPC90019
Remote Similarity	0.5977	NPC317701
Remote Similarity	0.5975	NPC179896
Remote Similarity	0.5972	NPC124313
Remote Similarity	0.5971	NPC21638
Remote Similarity	0.5971	NPC288349
Remote Similarity	0.5971	NPC62995
Remote Similarity	0.597	NPC243850
Remote Similarity	0.5966	NPC216369

Drug Structure

NPD3781 OpenBabel08211704332D 31 34 0 0 0 0 0 0 0 0999 V2000 -3.4641 -1.0000 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 -0.0000 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -2.5827 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 -0.8660 -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 5.1962 -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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 6.0622 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 13 2 0 0 0 0 3 5 2 0 0 0 0 3 13 1 0 0 0 0 4 14 2 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 23 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 13 21 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 23 2 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 19 22 1 0 0 0 0 19 27 2 0 0 0 0 20 26 2 0 0 0 0 20 29 1 0 0 0 0 22 30 1 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000356
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9808844
ChEBI
CAS Number

Drug Properties

Molecular Weight	409.09
ALogP	-0.5052
MLogP	2.67
XLogP	3.211
HDA	6
HBD	2
Rotatable Bonds	9
TPSA	102.17
RO5 Violation	0