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

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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

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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