NPASS drugs

Drug Information

Drug ID:	NPD8156
Drug Name:	TJN-220
Molecular Formula:	C39H44N2O6
Canonical SMILES:	CCOc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)C
Standard InCHI:	InChI=1S/C39H44N2O6/c1-7-45-38-36(44-6)22-27-15-17-41(3)31-19-25-10-13-32(42-4)34(20-25)46-28-11-8-24(9-12-28)18-30-29-23-35(47-39(38)37(27)31)33(43-5)21-26(29)14-16-40(30)2/h8-13,20-23,30-31H,7,14-19H2,1-6H3/t30-,31-/m0/s1
Standard InCHIKey:	VNBSKOLSTYLJBG-CONSDPRKSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8156

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	302
0.1-0.2	1281
0.2-0.3	5016
0.3-0.4	8038
0.4-0.5	3686
0.5-0.6	7065
0.6-0.7	4678
0.7-0.8	583
0.8-0.85	126
0.85-0.9	35
0.9-0.95	36
0.95-1	44

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	0.9937	NPC198498
High Similarity	0.9937	NPC227060
High Similarity	0.9937	NPC63646
High Similarity	0.9937	NPC10908
High Similarity	0.9937	NPC76682
High Similarity	0.9937	NPC276890
High Similarity	0.9937	NPC317439
High Similarity	0.9937	NPC317145
High Similarity	0.9937	NPC115284
High Similarity	0.9874	NPC12424

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Drug Structure

NPD8156 OpenBabel08211713002D 47 53 0 0 1 0 0 0 0 0999 V2000 1.8143 2.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7905 2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6498 -3.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5649 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3642 1.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5464 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 0.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 0.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 -1.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 -0.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 -1.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0759 1.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 2.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 -3.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 1.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 -2.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 -2.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3338 1.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6998 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9316 0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 -2.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 1.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -2.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 -0.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 1.2736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7838 -2.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6808 -1.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 1.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -1.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 1.7290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7838 -3.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1217 -0.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 1.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 0.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3601 -1.3648 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 1 7 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 11 1 0 0 0 0 8 24 2 0 0 0 0 9 12 2 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 10 25 1 0 0 0 0 11 28 2 0 0 0 0 12 28 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 25 2 0 0 0 0 20 34 1 0 0 0 0 21 26 2 0 0 0 0 21 33 1 0 0 0 0 22 27 2 0 0 0 0 22 36 1 0 0 0 0 23 29 2 0 0 0 0 23 35 1 0 0 0 0 26 29 1 0 0 0 0 27 37 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 30 18 1 6 0 0 0 30 40 1 0 0 0 0 31 19 1 1 0 0 0 31 37 1 0 0 0 0 31 41 1 0 0 0 0 32 34 2 0 0 0 0 32 42 1 0 0 0 0 33 35 2 0 0 0 0 33 43 1 0 0 0 0 34 46 1 0 0 0 0 35 47 1 0 0 0 0 36 38 2 0 0 0 0 36 44 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 45 1 0 0 0 0 39 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014283
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	636.32
ALogP	0.5244
MLogP	4.87
XLogP	6.521
HDA	2
HBD	0
Rotatable Bonds	11
TPSA	61.86
RO5 Violation	1