NPASS drugs

Drug Information

Drug ID:	NPD7921
Drug Name:	Midostaurin
Molecular Formula:	C35H30N4O4
Canonical SMILES:	CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CN=C1O)N(C(=O)c1ccccc1)C
Standard InCHI:	InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1
Standard InCHIKey:	BMGQWWVMWDBQGC-IIFHNQTCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7921

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	345
0.1-0.2	1554
0.2-0.3	7545
0.3-0.4	12347
0.4-0.5	5888
0.5-0.6	1986
0.6-0.7	1164
0.7-0.8	50
0.8-0.85	8
0.85-0.9	3
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	0.8818	NPC98371
High Similarity	0.8818	NPC313884
High Similarity	0.8701	NPC107836
Intermediate Similarity	0.8462	NPC279589
Intermediate Similarity	0.8427	NPC45048
Intermediate Similarity	0.8348	NPC94428
Intermediate Similarity	0.8348	NPC263937
Intermediate Similarity	0.8205	NPC472207
Intermediate Similarity	0.8122	NPC1203
Intermediate Similarity	0.8086	NPC472842
Intermediate Similarity	0.8041	NPC472846
Intermediate Similarity	0.7876	NPC31700
Intermediate Similarity	0.7742	NPC472843
Intermediate Similarity	0.7606	NPC472845
Intermediate Similarity	0.7573	NPC132329
Intermediate Similarity	0.7432	NPC195314
Intermediate Similarity	0.7417	NPC472844
Intermediate Similarity	0.7339	NPC160898
Intermediate Similarity	0.7247	NPC471782
Intermediate Similarity	0.7247	NPC471583
Intermediate Similarity	0.7217	NPC314648
Intermediate Similarity	0.7206	NPC278540
Intermediate Similarity	0.7173	NPC312645
Intermediate Similarity	0.7167	NPC469312
Intermediate Similarity	0.7167	NPC41318
Intermediate Similarity	0.7166	NPC285343
Intermediate Similarity	0.7161	NPC478157
Intermediate Similarity	0.7149	NPC294620
Intermediate Similarity	0.7131	NPC311451
Intermediate Similarity	0.7119	NPC476491
Intermediate Similarity	0.709	NPC191382
Intermediate Similarity	0.709	NPC56109
Intermediate Similarity	0.709	NPC33949
Intermediate Similarity	0.7085	NPC325976
Intermediate Similarity	0.7082	NPC315545
Intermediate Similarity	0.7082	NPC314297
Intermediate Similarity	0.708	NPC473178
Intermediate Similarity	0.7061	NPC326363
Intermediate Similarity	0.7059	NPC14812
Intermediate Similarity	0.7056	NPC57398
Intermediate Similarity	0.7054	NPC471506
Intermediate Similarity	0.7049	NPC183426
Intermediate Similarity	0.7046	NPC89508
Intermediate Similarity	0.7045	NPC220852
Intermediate Similarity	0.7039	NPC315638
Intermediate Similarity	0.7039	NPC313345
Intermediate Similarity	0.7039	NPC314855
Intermediate Similarity	0.7039	NPC313796
Intermediate Similarity	0.7037	NPC245756
Intermediate Similarity	0.7031	NPC474916
Intermediate Similarity	0.7029	NPC477715
Intermediate Similarity	0.7017	NPC477979
Intermediate Similarity	0.7016	NPC39370
Intermediate Similarity	0.7009	NPC244741
Intermediate Similarity	0.7009	NPC477065
Intermediate Similarity	0.7009	NPC53344
Intermediate Similarity	0.7004	NPC131273
Intermediate Similarity	0.7004	NPC473441
Intermediate Similarity	0.7004	NPC473186
Intermediate Similarity	0.7	NPC477714
Intermediate Similarity	0.7	NPC473565
Remote Similarity	0.6992	NPC314834
Remote Similarity	0.698	NPC476492
Remote Similarity	0.6976	NPC329631
Remote Similarity	0.6975	NPC317752
Remote Similarity	0.6966	NPC317373
Remote Similarity	0.6964	NPC90415
Remote Similarity	0.696	NPC28945
Remote Similarity	0.6958	NPC472285
Remote Similarity	0.6957	NPC212213
Remote Similarity	0.6953	NPC165599
Remote Similarity	0.6949	NPC478158
Remote Similarity	0.6933	NPC318299
Remote Similarity	0.6932	NPC227824
Remote Similarity	0.6923	NPC327592
Remote Similarity	0.6914	NPC474896
Remote Similarity	0.691	NPC328596
Remote Similarity	0.691	NPC328318
Remote Similarity	0.6908	NPC323752
Remote Similarity	0.6908	NPC70155
Remote Similarity	0.6906	NPC478009
Remote Similarity	0.6906	NPC478010
Remote Similarity	0.6906	NPC243058
Remote Similarity	0.6894	NPC471191
Remote Similarity	0.6885	NPC31097
Remote Similarity	0.6885	NPC155444
Remote Similarity	0.6883	NPC102008
Remote Similarity	0.6877	NPC81175
Remote Similarity	0.6875	NPC203635
Remote Similarity	0.6873	NPC329982
Remote Similarity	0.6872	NPC272174
Remote Similarity	0.687	NPC319232
Remote Similarity	0.687	NPC24370
Remote Similarity	0.6863	NPC208522
Remote Similarity	0.6862	NPC244856
Remote Similarity	0.6861	NPC113626
Remote Similarity	0.686	NPC67401
Remote Similarity	0.686	NPC473310
Remote Similarity	0.6858	NPC473177
Remote Similarity	0.6857	NPC229893
Remote Similarity	0.6853	NPC32200
Remote Similarity	0.6849	NPC475422
Remote Similarity	0.6846	NPC478080
Remote Similarity	0.6842	NPC475258
Remote Similarity	0.684	NPC323198
Remote Similarity	0.6836	NPC469734
Remote Similarity	0.6833	NPC56618
Remote Similarity	0.6833	NPC306644
Remote Similarity	0.6833	NPC236424
Remote Similarity	0.6832	NPC478006
Remote Similarity	0.6824	NPC75179
Remote Similarity	0.6811	NPC477066
Remote Similarity	0.681	NPC131887
Remote Similarity	0.681	NPC239954
Remote Similarity	0.6805	NPC274842
Remote Similarity	0.6803	NPC132642
Remote Similarity	0.6802	NPC475338
Remote Similarity	0.6802	NPC909
Remote Similarity	0.6802	NPC234987
Remote Similarity	0.6798	NPC474183
Remote Similarity	0.6792	NPC75634
Remote Similarity	0.6792	NPC475778
Remote Similarity	0.6787	NPC95240
Remote Similarity	0.6786	NPC477549
Remote Similarity	0.6786	NPC473187
Remote Similarity	0.6786	NPC57453
Remote Similarity	0.6784	NPC478081
Remote Similarity	0.6783	NPC471564
Remote Similarity	0.6783	NPC198673
Remote Similarity	0.6774	NPC124920
Remote Similarity	0.6774	NPC304307
Remote Similarity	0.6774	NPC34580
Remote Similarity	0.6774	NPC118559
Remote Similarity	0.6773	NPC284888
Remote Similarity	0.6771	NPC256268
Remote Similarity	0.6769	NPC473763
Remote Similarity	0.6769	NPC117244
Remote Similarity	0.6767	NPC141454
Remote Similarity	0.6766	NPC476073
Remote Similarity	0.6766	NPC193761
Remote Similarity	0.6765	NPC87755
Remote Similarity	0.6761	NPC476818
Remote Similarity	0.676	NPC474877
Remote Similarity	0.6759	NPC184680
Remote Similarity	0.675	NPC9894
Remote Similarity	0.6747	NPC100547
Remote Similarity	0.6747	NPC194740
Remote Similarity	0.6745	NPC475844
Remote Similarity	0.6744	NPC218388
Remote Similarity	0.6744	NPC17437
Remote Similarity	0.6743	NPC314882
Remote Similarity	0.6742	NPC89549
Remote Similarity	0.6742	NPC315467
Remote Similarity	0.6741	NPC15840
Remote Similarity	0.674	NPC66210
Remote Similarity	0.674	NPC478077
Remote Similarity	0.6738	NPC149708
Remote Similarity	0.6738	NPC168911
Remote Similarity	0.6736	NPC162860
Remote Similarity	0.6733	NPC321592
Remote Similarity	0.6733	NPC54803
Remote Similarity	0.6732	NPC41679
Remote Similarity	0.6732	NPC470785
Remote Similarity	0.6729	NPC132385
Remote Similarity	0.6726	NPC219848
Remote Similarity	0.6726	NPC258480
Remote Similarity	0.6726	NPC472119
Remote Similarity	0.6723	NPC300183
Remote Similarity	0.6722	NPC118940
Remote Similarity	0.6721	NPC281049
Remote Similarity	0.672	NPC322135
Remote Similarity	0.672	NPC470729
Remote Similarity	0.672	NPC223409
Remote Similarity	0.672	NPC477176
Remote Similarity	0.6719	NPC478082
Remote Similarity	0.6719	NPC477067
Remote Similarity	0.6716	NPC471303
Remote Similarity	0.671	NPC192306
Remote Similarity	0.6708	NPC126066
Remote Similarity	0.6708	NPC204491
Remote Similarity	0.6708	NPC322064
Remote Similarity	0.6708	NPC469928
Remote Similarity	0.6707	NPC261251
Remote Similarity	0.6706	NPC141053
Remote Similarity	0.6705	NPC476493
Remote Similarity	0.6696	NPC133261
Remote Similarity	0.6696	NPC62510
Remote Similarity	0.6696	NPC472097
Remote Similarity	0.6696	NPC472107
Remote Similarity	0.6696	NPC79062
Remote Similarity	0.6696	NPC129909
Remote Similarity	0.6695	NPC162730
Remote Similarity	0.6695	NPC211813
Remote Similarity	0.6695	NPC470280
Remote Similarity	0.6694	NPC74562
Remote Similarity	0.6694	NPC151781
Remote Similarity	0.6694	NPC316181
Remote Similarity	0.6694	NPC250448
Remote Similarity	0.6693	NPC475596
Remote Similarity	0.6693	NPC474701

Drug Structure

NPD7921 OpenBabel08211712032D 44 52 0 0 1 0 0 0 0 0999 V2000 -1.1887 -0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -3.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 -2.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6734 -3.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7340 -3.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0361 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5349 1.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 -2.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 1.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6103 -2.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1572 -2.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4592 -1.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 -2.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 1.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3755 -3.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 -1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 -0.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2667 -2.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 -2.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5474 -1.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 -0.7927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6262 0.1678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4052 -2.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 -1.5118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 -2.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 -1.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0864 -0.9016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6412 -3.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9429 -1.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 -0.5615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2738 -3.8448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 -1.5445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 -0.1564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1564 -1.1877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 -2.8228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3055 -0.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 -1.8213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 -3.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 37 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 19 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 21 2 0 0 0 0 15 23 2 0 0 0 0 16 24 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 28 1 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 27 2 0 0 0 0 22 29 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 32 1 0 0 0 0 25 37 1 1 0 0 0 26 17 1 6 0 0 0 26 38 1 0 0 0 0 26 43 1 0 0 0 0 27 31 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 33 1 0 0 0 0 30 31 2 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 32 35 1 1 0 0 0 32 42 1 0 0 0 0 33 36 2 0 0 0 0 33 40 1 0 0 0 0 34 37 1 0 0 0 0 34 41 2 0 0 0 0 35 1 1 6 0 0 0 35 39 1 0 0 0 0 35 43 1 0 0 0 0 40 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000165
DrugBank
ChEMBL
IUPHAR/BPS	5702
PharmaGKB
KEGG Drug
PubChem CID	9829523
ChEBI
CAS Number

Drug Properties

Molecular Weight	570.23
ALogP	-1.1915
MLogP	4.43
XLogP	7.125
HDA	8
HBD	1
Rotatable Bonds	8
TPSA	81.22
RO5 Violation	1