NPASS drugs

Drug Information

Drug ID:	NPD7620
Drug Name:	Tandutinib
Molecular Formula:	C31H42N6O4
Canonical SMILES:	COc1cc2c(cc1OCCCN1CCCCC1)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)OC(C)C
Standard InCHI:	InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)
Standard InCHIKey:	UXXQOJXBIDBUAC-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7620

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	542
0.1-0.2	4574
0.2-0.3	8465
0.3-0.4	7944
0.4-0.5	6449
0.5-0.6	2298
0.6-0.7	569
0.7-0.8	48
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8707	NPC56271
Intermediate Similarity	0.7489	NPC280272
Intermediate Similarity	0.7438	NPC295228
Intermediate Similarity	0.7436	NPC308906
Intermediate Similarity	0.7401	NPC476581
Intermediate Similarity	0.7401	NPC16452
Intermediate Similarity	0.7401	NPC36229
Intermediate Similarity	0.7391	NPC290689
Intermediate Similarity	0.7341	NPC303374
Intermediate Similarity	0.7333	NPC476582
Intermediate Similarity	0.7333	NPC4071
Intermediate Similarity	0.7333	NPC476578
Intermediate Similarity	0.732	NPC472031
Intermediate Similarity	0.732	NPC472066
Intermediate Similarity	0.732	NPC472067
Intermediate Similarity	0.7309	NPC472068
Intermediate Similarity	0.7273	NPC160666
Intermediate Similarity	0.7269	NPC31930
Intermediate Similarity	0.7222	NPC162530
Intermediate Similarity	0.7179	NPC296482
Intermediate Similarity	0.7179	NPC202768
Intermediate Similarity	0.7179	NPC53069
Intermediate Similarity	0.7179	NPC202605
Intermediate Similarity	0.7179	NPC112206
Intermediate Similarity	0.7166	NPC30540
Intermediate Similarity	0.7149	NPC315957
Intermediate Similarity	0.7143	NPC195268
Intermediate Similarity	0.7143	NPC133140
Intermediate Similarity	0.7119	NPC471762
Intermediate Similarity	0.7112	NPC313189
Intermediate Similarity	0.7094	NPC167860
Intermediate Similarity	0.7094	NPC123976
Intermediate Similarity	0.709	NPC115595
Intermediate Similarity	0.7078	NPC187145
Intermediate Similarity	0.7078	NPC157931
Intermediate Similarity	0.7076	NPC266931
Intermediate Similarity	0.7069	NPC472111
Intermediate Similarity	0.7059	NPC473513
Intermediate Similarity	0.7049	NPC66777
Intermediate Similarity	0.7034	NPC171409
Intermediate Similarity	0.7034	NPC316981
Intermediate Similarity	0.7034	NPC96405
Intermediate Similarity	0.7026	NPC285558
Intermediate Similarity	0.7025	NPC130570
Intermediate Similarity	0.7004	NPC469592
Intermediate Similarity	0.7004	NPC471080
Intermediate Similarity	0.7	NPC193267
Intermediate Similarity	0.7	NPC213530
Intermediate Similarity	0.7	NPC250178
Remote Similarity	0.6992	NPC201508
Remote Similarity	0.6988	NPC284685
Remote Similarity	0.6979	NPC469589
Remote Similarity	0.6972	NPC312872
Remote Similarity	0.6971	NPC472099
Remote Similarity	0.6967	NPC2497
Remote Similarity	0.6966	NPC135549
Remote Similarity	0.6958	NPC469594
Remote Similarity	0.6958	NPC173080
Remote Similarity	0.6942	NPC17305
Remote Similarity	0.694	NPC135887
Remote Similarity	0.694	NPC199277
Remote Similarity	0.6935	NPC255800
Remote Similarity	0.6935	NPC96584
Remote Similarity	0.6929	NPC17565
Remote Similarity	0.6926	NPC234197
Remote Similarity	0.692	NPC242923
Remote Similarity	0.6917	NPC477806
Remote Similarity	0.6917	NPC305984
Remote Similarity	0.6917	NPC477795
Remote Similarity	0.6917	NPC477796
Remote Similarity	0.6917	NPC477805
Remote Similarity	0.6911	NPC314954
Remote Similarity	0.691	NPC162484
Remote Similarity	0.6897	NPC232727
Remote Similarity	0.688	NPC47059
Remote Similarity	0.688	NPC274291
Remote Similarity	0.688	NPC329708
Remote Similarity	0.688	NPC165349
Remote Similarity	0.688	NPC118832
Remote Similarity	0.688	NPC264166
Remote Similarity	0.6864	NPC475910
Remote Similarity	0.6856	NPC100734
Remote Similarity	0.6856	NPC315634
Remote Similarity	0.6856	NPC88923
Remote Similarity	0.6853	NPC329793
Remote Similarity	0.6853	NPC184680
Remote Similarity	0.6853	NPC477019
Remote Similarity	0.6853	NPC176538
Remote Similarity	0.6853	NPC329747
Remote Similarity	0.6846	NPC12100
Remote Similarity	0.6844	NPC204385
Remote Similarity	0.6838	NPC99891
Remote Similarity	0.6838	NPC473460
Remote Similarity	0.6835	NPC174758
Remote Similarity	0.6827	NPC469554
Remote Similarity	0.6825	NPC470785
Remote Similarity	0.682	NPC264176
Remote Similarity	0.6818	NPC100079
Remote Similarity	0.6818	NPC23614
Remote Similarity	0.6818	NPC467439
Remote Similarity	0.6816	NPC65277
Remote Similarity	0.6816	NPC144114
Remote Similarity	0.6805	NPC478009
Remote Similarity	0.6793	NPC82548
Remote Similarity	0.6793	NPC476465
Remote Similarity	0.6792	NPC149471
Remote Similarity	0.6792	NPC271215
Remote Similarity	0.6789	NPC21638
Remote Similarity	0.6783	NPC51854
Remote Similarity	0.6781	NPC249040
Remote Similarity	0.6767	NPC315467
Remote Similarity	0.6766	NPC223427
Remote Similarity	0.6765	NPC201697
Remote Similarity	0.6763	NPC235076
Remote Similarity	0.6762	NPC477533
Remote Similarity	0.6761	NPC214980
Remote Similarity	0.6759	NPC470784
Remote Similarity	0.675	NPC472098
Remote Similarity	0.6749	NPC473822
Remote Similarity	0.6744	NPC9729
Remote Similarity	0.6738	NPC287437
Remote Similarity	0.6736	NPC148183
Remote Similarity	0.6736	NPC188420
Remote Similarity	0.6736	NPC152768
Remote Similarity	0.6734	NPC257851
Remote Similarity	0.6732	NPC471614
Remote Similarity	0.6727	NPC258773
Remote Similarity	0.6725	NPC92111
Remote Similarity	0.6721	NPC46451
Remote Similarity	0.6721	NPC35761
Remote Similarity	0.672	NPC475253
Remote Similarity	0.671	NPC131017
Remote Similarity	0.6709	NPC121772
Remote Similarity	0.6708	NPC208284
Remote Similarity	0.6707	NPC237978
Remote Similarity	0.6705	NPC191489
Remote Similarity	0.6695	NPC72211
Remote Similarity	0.6695	NPC174672
Remote Similarity	0.6694	NPC128115
Remote Similarity	0.6693	NPC81939
Remote Similarity	0.6681	NPC76748
Remote Similarity	0.668	NPC251160
Remote Similarity	0.668	NPC270515
Remote Similarity	0.6679	NPC478010
Remote Similarity	0.6667	NPC170114
Remote Similarity	0.6667	NPC478006
Remote Similarity	0.6667	NPC471304
Remote Similarity	0.6667	NPC274982
Remote Similarity	0.6667	NPC307963
Remote Similarity	0.6667	NPC206201
Remote Similarity	0.6667	NPC475666
Remote Similarity	0.6654	NPC316756
Remote Similarity	0.6654	NPC473183
Remote Similarity	0.6653	NPC476999
Remote Similarity	0.6653	NPC236668
Remote Similarity	0.6653	NPC136924
Remote Similarity	0.664	NPC311906
Remote Similarity	0.664	NPC46970
Remote Similarity	0.664	NPC277351
Remote Similarity	0.6639	NPC323345
Remote Similarity	0.6639	NPC470164
Remote Similarity	0.6639	NPC304926
Remote Similarity	0.6639	NPC476041
Remote Similarity	0.6638	NPC11017
Remote Similarity	0.6638	NPC296527
Remote Similarity	0.6627	NPC103687
Remote Similarity	0.6627	NPC101543
Remote Similarity	0.6627	NPC132631
Remote Similarity	0.6627	NPC474183
Remote Similarity	0.6626	NPC470549
Remote Similarity	0.6626	NPC146976
Remote Similarity	0.6618	NPC478011
Remote Similarity	0.6615	NPC478082
Remote Similarity	0.6615	NPC477067
Remote Similarity	0.6612	NPC48353
Remote Similarity	0.6612	NPC471603
Remote Similarity	0.661	NPC267423
Remote Similarity	0.661	NPC470586
Remote Similarity	0.6609	NPC251090
Remote Similarity	0.6609	NPC70259
Remote Similarity	0.6608	NPC84478
Remote Similarity	0.6606	NPC164664
Remote Similarity	0.6602	NPC41501
Remote Similarity	0.66	NPC110151
Remote Similarity	0.6599	NPC60621
Remote Similarity	0.6598	NPC219664
Remote Similarity	0.6598	NPC183407
Remote Similarity	0.6598	NPC477110
Remote Similarity	0.6593	NPC477891
Remote Similarity	0.6593	NPC314176
Remote Similarity	0.6589	NPC188400
Remote Similarity	0.6587	NPC477531
Remote Similarity	0.6583	NPC470931
Remote Similarity	0.6582	NPC295898
Remote Similarity	0.6578	NPC314882
Remote Similarity	0.6577	NPC17437
Remote Similarity	0.6575	NPC473184
Remote Similarity	0.6574	NPC476997
Remote Similarity	0.6574	NPC252251
Remote Similarity	0.6573	NPC162748

Drug Structure

NPD7620 OpenBabel08211712022D 42 46 0 0 0 0 0 0 0 0999 V2000 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 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 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 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 -4.5000 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 -6.0622 -0.5000 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 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 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 -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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 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 -6.0622 -3.5000 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 -5.1962 -2.0000 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 -0.0000 -2.0000 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 -0.8660 -3.5000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 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 -3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 O 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 -6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 24 2 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 10 25 2 0 0 0 0 11 25 1 0 0 0 0 12 35 1 0 0 0 0 13 35 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 37 1 0 0 0 0 19 40 1 0 0 0 0 20 26 2 0 0 0 0 20 28 1 0 0 0 0 21 27 2 0 0 0 0 21 29 1 0 0 0 0 22 32 2 0 0 0 0 22 33 1 0 0 0 0 23 41 1 0 0 0 0 24 34 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 32 1 0 0 0 0 28 29 2 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 30 33 2 0 0 0 0 30 36 1 0 0 0 0 31 34 1 0 0 0 0 31 37 1 0 0 0 0 31 38 2 0 0 0 0 34 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004233
DrugBank	DB05465
ChEMBL	CHEMBL124660
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3038522
ChEBI	90237
CAS Number	387867-13-2

Drug Properties

Molecular Weight	562.33
ALogP	-1.9683
MLogP	3.77
XLogP	4.015
HDA	7
HBD	1
Rotatable Bonds	15
TPSA	92.29
RO5 Violation	1