NPASS drugs

Drug Information

Drug ID:	NPD7959
Drug Name:
Molecular Formula:	C35H43ClN2O8
Canonical SMILES:	COc1ccc(cc1Cl)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C
Standard InCHI:	InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+,26-,27+,29+,31-,32-/m1/s1
Standard InCHIKey:	PSNOPSMXOBPNNV-VVCTWANISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7959

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	158
0.1-0.2	884
0.2-0.3	2970
0.3-0.4	8893
0.4-0.5	4736
0.5-0.6	12106
0.6-0.7	1100
0.7-0.8	31
0.8-0.85	0
0.85-0.9	1
0.9-0.95	3
0.95-1	8

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	1.0	NPC271958
High Similarity	1.0	NPC134413
High Similarity	1.0	NPC45112
High Similarity	1.0	NPC263507
High Similarity	0.9755	NPC86678
High Similarity	0.9627	NPC227778
High Similarity	0.9563	NPC151030
High Similarity	0.9563	NPC269383
High Similarity	0.9325	NPC49315
High Similarity	0.9	NPC207675

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Drug Structure

NPD7959 OpenBabel08211712032D 48 51 0 0 1 0 0 0 0 0999 V2000 -1.2149 -4.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 -3.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 2.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2747 4.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8379 2.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9033 1.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 3.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 2.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0719 1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1096 2.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0137 2.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6702 1.8939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 2.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 -2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3103 1.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0081 0.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 -3.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0137 -3.0137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4488 1.4794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3296 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 1.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6318 2.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0273 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3827 0.9239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9724 3.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 -1.9239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9375 1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 1.0372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3435 1.1026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0273 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 -3.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6126 2.4791 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6447 -1.9239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6447 0.9239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0081 -1.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 -3.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 -1.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2939 3.9828 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 1.0898 -2.6310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9012 0.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0508 3.3593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6675 -0.4433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 24 2 0 0 0 0 11 24 1 0 0 0 0 12 27 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 17 23 2 0 0 0 0 17 25 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 21 3 1 1 0 0 0 21 34 1 0 0 0 0 22 4 1 1 0 0 0 25 28 2 0 0 0 0 25 36 1 0 0 0 0 26 18 1 6 0 0 0 26 33 1 0 0 0 0 26 38 1 0 0 0 0 27 22 1 6 0 0 0 27 44 1 0 0 0 0 28 43 1 0 0 0 0 29 16 1 1 0 0 0 29 35 1 0 0 0 0 29 45 1 0 0 0 0 30 38 2 3 0 0 0 30 39 1 0 0 0 0 31 22 1 1 0 0 0 31 32 1 0 0 0 0 31 46 1 0 0 0 0 32 24 1 6 0 0 0 32 46 1 0 0 0 0 33 37 2 3 0 0 0 33 40 1 0 0 0 0 34 41 2 0 0 0 0 34 45 1 0 0 0 0 35 42 2 0 0 0 0 35 44 1 0 0 0 0 39 47 1 0 0 0 0 40 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000484
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6438401
ChEBI
CAS Number

Drug Properties

Molecular Weight	654.27
ALogP	1.4508
MLogP	4.1
XLogP	7.185
HDA	9
HBD	2
Rotatable Bonds	16
TPSA	139.54
RO5 Violation	1