NPASS drugs

Drug Information

Drug ID:	NPD6572
Drug Name:	Crenolanib Besylate
Molecular Formula:	C26H29N5O2.C6H6O3S
Canonical SMILES:	OS(=O)(=O)c1ccccc1.NC1CCN(CC1)c1cccc2c1nc(cc2)n1cnc2c1ccc(c2)OCC1(C)COC1
Standard InCHI:	InChI=1S/C26H29N5O2.C6H6O3S/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30;7-10(8,9)6-4-2-1-3-5-6/h2-8,13,17,19H,9-12,14-16,27H2,1H3;1-5H,(H,7,8,9)
Standard InCHIKey:	ARQUTWAXTHJROR-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6572

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	580
0.1-0.2	6291
0.2-0.3	7141
0.3-0.4	11975
0.4-0.5	2508
0.5-0.6	1762
0.6-0.7	587
0.7-0.8	46
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	0.7714	NPC56271
Intermediate Similarity	0.7712	NPC160666
Intermediate Similarity	0.7667	NPC30540
Intermediate Similarity	0.7613	NPC315957
Intermediate Similarity	0.7585	NPC187145
Intermediate Similarity	0.7544	NPC167860
Intermediate Similarity	0.7544	NPC123976
Intermediate Similarity	0.7479	NPC314954
Intermediate Similarity	0.7436	NPC193267
Intermediate Similarity	0.7436	NPC213530
Intermediate Similarity	0.732	NPC472066
Intermediate Similarity	0.732	NPC472067
Intermediate Similarity	0.732	NPC472031
Intermediate Similarity	0.7311	NPC130570
Intermediate Similarity	0.7303	NPC115595
Intermediate Similarity	0.7293	NPC472111
Intermediate Similarity	0.7269	NPC232727
Intermediate Similarity	0.7253	NPC471603
Intermediate Similarity	0.7249	NPC285558
Intermediate Similarity	0.7225	NPC176538
Intermediate Similarity	0.7215	NPC250178
Intermediate Similarity	0.7198	NPC174672
Intermediate Similarity	0.7178	NPC2497
Intermediate Similarity	0.7172	NPC469554
Intermediate Similarity	0.7171	NPC472068
Intermediate Similarity	0.7124	NPC174758
Intermediate Similarity	0.7113	NPC472099
Intermediate Similarity	0.7102	NPC101543
Intermediate Similarity	0.7085	NPC295228
Intermediate Similarity	0.7082	NPC82548
Intermediate Similarity	0.708	NPC39092
Intermediate Similarity	0.7074	NPC121772
Intermediate Similarity	0.7064	NPC242923
Intermediate Similarity	0.7064	NPC208284
Intermediate Similarity	0.7056	NPC223427
Intermediate Similarity	0.7051	NPC469589
Intermediate Similarity	0.7037	NPC227908
Intermediate Similarity	0.7034	NPC264176
Intermediate Similarity	0.7026	NPC475070
Intermediate Similarity	0.7012	NPC310118
Intermediate Similarity	0.7009	NPC475910
Intermediate Similarity	0.7004	NPC469592
Intermediate Similarity	0.7004	NPC471080
Intermediate Similarity	0.7	NPC19872
Intermediate Similarity	0.7	NPC329747
Intermediate Similarity	0.7	NPC329793
Remote Similarity	0.697	NPC470586
Remote Similarity	0.6962	NPC472098
Remote Similarity	0.6946	NPC152768
Remote Similarity	0.6946	NPC170114
Remote Similarity	0.6946	NPC148183
Remote Similarity	0.6946	NPC274982
Remote Similarity	0.6944	NPC295452
Remote Similarity	0.6944	NPC171393
Remote Similarity	0.6943	NPC267928
Remote Similarity	0.6939	NPC110151
Remote Similarity	0.6936	NPC476465
Remote Similarity	0.6933	NPC472289
Remote Similarity	0.6929	NPC308906
Remote Similarity	0.6917	NPC476041
Remote Similarity	0.6917	NPC316756
Remote Similarity	0.6917	NPC304926
Remote Similarity	0.6911	NPC66777
Remote Similarity	0.6911	NPC471762
Remote Similarity	0.6905	NPC99891
Remote Similarity	0.6904	NPC470549
Remote Similarity	0.6898	NPC132631
Remote Similarity	0.6898	NPC103687
Remote Similarity	0.6892	NPC118776
Remote Similarity	0.6891	NPC26679
Remote Similarity	0.6888	NPC469594
Remote Similarity	0.6878	NPC5145
Remote Similarity	0.6872	NPC60621
Remote Similarity	0.6872	NPC92111
Remote Similarity	0.687	NPC157931
Remote Similarity	0.6869	NPC285635
Remote Similarity	0.6864	NPC287208
Remote Similarity	0.6855	NPC21461
Remote Similarity	0.6844	NPC280272
Remote Similarity	0.6838	NPC162484
Remote Similarity	0.6835	NPC201697
Remote Similarity	0.6831	NPC86078
Remote Similarity	0.6831	NPC477533
Remote Similarity	0.6828	NPC76748
Remote Similarity	0.6826	NPC13880
Remote Similarity	0.6825	NPC101350
Remote Similarity	0.6812	NPC307963
Remote Similarity	0.6798	NPC471614
Remote Similarity	0.6792	NPC478074
Remote Similarity	0.6786	NPC235685
Remote Similarity	0.6784	NPC296527
Remote Similarity	0.6781	NPC249040
Remote Similarity	0.6777	NPC305984
Remote Similarity	0.6774	NPC315822
Remote Similarity	0.6774	NPC253580
Remote Similarity	0.6767	NPC72211
Remote Similarity	0.6766	NPC245816
Remote Similarity	0.6766	NPC476138
Remote Similarity	0.6765	NPC185782
Remote Similarity	0.6753	NPC251090
Remote Similarity	0.6748	NPC122436
Remote Similarity	0.6745	NPC478081
Remote Similarity	0.6737	NPC36229
Remote Similarity	0.6737	NPC476581
Remote Similarity	0.6737	NPC16452
Remote Similarity	0.6736	NPC290689
Remote Similarity	0.6736	NPC471304
Remote Similarity	0.6734	NPC470126
Remote Similarity	0.6734	NPC107160
Remote Similarity	0.6733	NPC141053
Remote Similarity	0.6733	NPC180504
Remote Similarity	0.6732	NPC477861
Remote Similarity	0.6727	NPC258773
Remote Similarity	0.6722	NPC476287
Remote Similarity	0.6721	NPC21638
Remote Similarity	0.672	NPC475253
Remote Similarity	0.6719	NPC477795
Remote Similarity	0.6719	NPC477805
Remote Similarity	0.6719	NPC477796
Remote Similarity	0.6719	NPC477806
Remote Similarity	0.6711	NPC110741
Remote Similarity	0.6709	NPC11017
Remote Similarity	0.6706	NPC477066
Remote Similarity	0.6694	NPC214980
Remote Similarity	0.6692	NPC63109
Remote Similarity	0.6682	NPC476518
Remote Similarity	0.6681	NPC70259
Remote Similarity	0.6681	NPC84478
Remote Similarity	0.668	NPC48353
Remote Similarity	0.668	NPC94157
Remote Similarity	0.668	NPC473041
Remote Similarity	0.668	NPC296482
Remote Similarity	0.668	NPC478082
Remote Similarity	0.668	NPC477067
Remote Similarity	0.668	NPC53069
Remote Similarity	0.668	NPC96321
Remote Similarity	0.668	NPC202768
Remote Similarity	0.6667	NPC47059
Remote Similarity	0.6667	NPC150447
Remote Similarity	0.6667	NPC165349
Remote Similarity	0.6667	NPC477891
Remote Similarity	0.6667	NPC476582
Remote Similarity	0.6667	NPC274291
Remote Similarity	0.6667	NPC6215
Remote Similarity	0.6667	NPC4071
Remote Similarity	0.6667	NPC317054
Remote Similarity	0.6667	NPC144114
Remote Similarity	0.6667	NPC329708
Remote Similarity	0.6667	NPC118832
Remote Similarity	0.6667	NPC476578
Remote Similarity	0.6667	NPC264166
Remote Similarity	0.6654	NPC26543
Remote Similarity	0.6653	NPC17565
Remote Similarity	0.6653	NPC470931
Remote Similarity	0.6652	NPC14651
Remote Similarity	0.6652	NPC121658
Remote Similarity	0.6641	NPC17437
Remote Similarity	0.6641	NPC81175
Remote Similarity	0.664	NPC162748
Remote Similarity	0.664	NPC252251
Remote Similarity	0.6639	NPC475841
Remote Similarity	0.6639	NPC474145
Remote Similarity	0.6638	NPC43787
Remote Similarity	0.6638	NPC205934
Remote Similarity	0.6638	NPC131017
Remote Similarity	0.6637	NPC176127
Remote Similarity	0.6628	NPC81939
Remote Similarity	0.6624	NPC475774
Remote Similarity	0.6624	NPC200836
Remote Similarity	0.6623	NPC324149
Remote Similarity	0.662	NPC26850
Remote Similarity	0.6616	NPC478080
Remote Similarity	0.6615	NPC473540
Remote Similarity	0.6612	NPC316981
Remote Similarity	0.6611	NPC313189
Remote Similarity	0.6611	NPC193777
Remote Similarity	0.661	NPC267423
Remote Similarity	0.661	NPC31930
Remote Similarity	0.6607	NPC283152
Remote Similarity	0.6602	NPC475666
Remote Similarity	0.66	NPC473185
Remote Similarity	0.6598	NPC11464
Remote Similarity	0.6598	NPC470799
Remote Similarity	0.6598	NPC8022
Remote Similarity	0.6598	NPC251936
Remote Similarity	0.6596	NPC287437
Remote Similarity	0.6593	NPC161887
Remote Similarity	0.6587	NPC477531
Remote Similarity	0.6587	NPC260434
Remote Similarity	0.6586	NPC313884
Remote Similarity	0.6586	NPC98371
Remote Similarity	0.6584	NPC162530
Remote Similarity	0.6584	NPC266931
Remote Similarity	0.6582	NPC475085
Remote Similarity	0.6582	NPC475112
Remote Similarity	0.6582	NPC291535
Remote Similarity	0.6582	NPC295898
Remote Similarity	0.6577	NPC471891
Remote Similarity	0.6575	NPC158055
Remote Similarity	0.6569	NPC476106

Drug Structure

NPD6572 OpenBabel08211710072D 46 51 0 0 0 0 0 0 0 0999 V2000 0.5000 -4.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5352 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9892 -1.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5366 -0.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8985 -3.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 -4.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1049 -4.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3539 -4.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5407 -0.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -2.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 -0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5872 -6.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -4.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 -3.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1690 -5.9933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4445 -2.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 -5.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 -6.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -5.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9919 -1.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3553 -4.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4459 -2.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 -4.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 -1.3910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 -6.6226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9013 -3.3300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9933 -1.5480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8106 -5.0597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -3.2155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9142 -5.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9892 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4892 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4892 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4892 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4892 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9892 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9892 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9892 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9892 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9892 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -2.2297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8552 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 18 1 0 0 0 0 4 23 2 0 0 0 0 5 8 2 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 7 22 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 30 1 0 0 0 0 12 30 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 26 1 0 0 0 0 14 32 1 0 0 0 0 15 26 1 0 0 0 0 15 32 1 0 0 0 0 16 26 1 0 0 0 0 16 33 1 0 0 0 0 17 28 2 0 0 0 0 17 31 1 0 0 0 0 18 25 2 0 0 0 0 19 27 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 31 1 0 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 29 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 2 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 39 43 1 0 0 0 0 40 43 1 0 0 0 0 40 46 1 0 0 0 0 41 43 2 0 0 0 0 42 43 2 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	443.23
ALogP	-1.3279
MLogP	3.55
XLogP	3.934
HDA	6
HBD	1
Rotatable Bonds	7
TPSA	77.91
RO5 Violation	0