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

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
High Similarity	0.9	NPC212699
High Similarity	0.8562	NPC132771
Intermediate Similarity	0.7572	NPC56635
Intermediate Similarity	0.7435	NPC473371
Intermediate Similarity	0.7323	NPC219350
Intermediate Similarity	0.7323	NPC194699
Intermediate Similarity	0.7321	NPC86087
Intermediate Similarity	0.731	NPC313414
Intermediate Similarity	0.7293	NPC196091
Intermediate Similarity	0.7289	NPC6570
Intermediate Similarity	0.7278	NPC473502
Intermediate Similarity	0.7234	NPC315542
Intermediate Similarity	0.7219	NPC91953
Intermediate Similarity	0.7212	NPC470392
Intermediate Similarity	0.7193	NPC182475
Intermediate Similarity	0.7178	NPC277306
Intermediate Similarity	0.7178	NPC469442
Intermediate Similarity	0.716	NPC197921
Intermediate Similarity	0.7143	NPC186617
Intermediate Similarity	0.7108	NPC25539
Intermediate Similarity	0.7108	NPC471953
Intermediate Similarity	0.7104	NPC473693
Intermediate Similarity	0.7104	NPC471568
Intermediate Similarity	0.7067	NPC274268
Intermediate Similarity	0.7059	NPC475421
Intermediate Similarity	0.7048	NPC45191
Intermediate Similarity	0.7043	NPC477115
Intermediate Similarity	0.7018	NPC212850
Intermediate Similarity	0.7018	NPC83289
Intermediate Similarity	0.7018	NPC189724
Intermediate Similarity	0.7018	NPC469360
Intermediate Similarity	0.7006	NPC244866
Intermediate Similarity	0.7005	NPC213529
Remote Similarity	0.6994	NPC178466
Remote Similarity	0.6994	NPC63628
Remote Similarity	0.6983	NPC305700
Remote Similarity	0.6983	NPC10221
Remote Similarity	0.6983	NPC187028
Remote Similarity	0.6983	NPC140915
Remote Similarity	0.6983	NPC18249
Remote Similarity	0.6983	NPC197741
Remote Similarity	0.6978	NPC472923
Remote Similarity	0.6971	NPC245974
Remote Similarity	0.697	NPC296712
Remote Similarity	0.6954	NPC247298
Remote Similarity	0.6949	NPC182119
Remote Similarity	0.6947	NPC470903
Remote Similarity	0.6947	NPC167763
Remote Similarity	0.6947	NPC470112
Remote Similarity	0.6946	NPC30390
Remote Similarity	0.6946	NPC326966
Remote Similarity	0.6935	NPC469443
Remote Similarity	0.6923	NPC472623
Remote Similarity	0.6914	NPC474862
Remote Similarity	0.689	NPC95733
Remote Similarity	0.689	NPC62101
Remote Similarity	0.6884	NPC316461
Remote Similarity	0.6875	NPC299806
Remote Similarity	0.6872	NPC473407
Remote Similarity	0.6872	NPC473378
Remote Similarity	0.6848	NPC254700
Remote Similarity	0.6848	NPC29477
Remote Similarity	0.6845	NPC48909
Remote Similarity	0.6832	NPC43275
Remote Similarity	0.6829	NPC211218
Remote Similarity	0.6828	NPC40234
Remote Similarity	0.6809	NPC476227
Remote Similarity	0.6802	NPC14600
Remote Similarity	0.6802	NPC204848
Remote Similarity	0.6802	NPC41473
Remote Similarity	0.6802	NPC160607
Remote Similarity	0.6802	NPC312770
Remote Similarity	0.679	NPC263835
Remote Similarity	0.6788	NPC474498
Remote Similarity	0.677	NPC314743
Remote Similarity	0.6765	NPC76453
Remote Similarity	0.6763	NPC299583
Remote Similarity	0.676	NPC114659
Remote Similarity	0.676	NPC139699
Remote Similarity	0.6758	NPC319320
Remote Similarity	0.6758	NPC287757
Remote Similarity	0.6757	NPC15506
Remote Similarity	0.6755	NPC248670
Remote Similarity	0.6746	NPC275538
Remote Similarity	0.6746	NPC114102
Remote Similarity	0.6743	NPC222039
Remote Similarity	0.6743	NPC100478
Remote Similarity	0.6738	NPC90984
Remote Similarity	0.6732	NPC220060
Remote Similarity	0.6726	NPC325651
Remote Similarity	0.6724	NPC477837
Remote Similarity	0.6724	NPC477838
Remote Similarity	0.6723	NPC5462
Remote Similarity	0.6722	NPC478189
Remote Similarity	0.6721	NPC476194
Remote Similarity	0.672	NPC26108
Remote Similarity	0.672	NPC473354
Remote Similarity	0.672	NPC474953
Remote Similarity	0.672	NPC471165
Remote Similarity	0.6711	NPC319774
Remote Similarity	0.6707	NPC301713
Remote Similarity	0.6706	NPC214869
Remote Similarity	0.6699	NPC469444
Remote Similarity	0.6697	NPC3921
Remote Similarity	0.6687	NPC47667
Remote Similarity	0.6686	NPC204546
Remote Similarity	0.6686	NPC52029
Remote Similarity	0.6686	NPC35961
Remote Similarity	0.6686	NPC195749
Remote Similarity	0.6685	NPC156348
Remote Similarity	0.6684	NPC471395
Remote Similarity	0.6684	NPC50016
Remote Similarity	0.6684	NPC475794
Remote Similarity	0.6683	NPC326333
Remote Similarity	0.6667	NPC179250
Remote Similarity	0.6667	NPC251571
Remote Similarity	0.6667	NPC50380
Remote Similarity	0.6667	NPC106688
Remote Similarity	0.665	NPC51047
Remote Similarity	0.6649	NPC474607
Remote Similarity	0.6648	NPC277857
Remote Similarity	0.6648	NPC324081
Remote Similarity	0.6648	NPC115144
Remote Similarity	0.6633	NPC328763
Remote Similarity	0.6632	NPC158277
Remote Similarity	0.6632	NPC164608
Remote Similarity	0.6631	NPC107938
Remote Similarity	0.6631	NPC209463
Remote Similarity	0.6631	NPC294516
Remote Similarity	0.6629	NPC304956
Remote Similarity	0.6627	NPC476260
Remote Similarity	0.6627	NPC476241
Remote Similarity	0.6627	NPC155838
Remote Similarity	0.6619	NPC326027
Remote Similarity	0.6615	NPC474650
Remote Similarity	0.6611	NPC470935
Remote Similarity	0.6611	NPC471032
Remote Similarity	0.661	NPC81026
Remote Similarity	0.6609	NPC471201
Remote Similarity	0.6608	NPC274732
Remote Similarity	0.6606	NPC160493
Remote Similarity	0.6603	NPC469445
Remote Similarity	0.6596	NPC208280
Remote Similarity	0.6596	NPC470936
Remote Similarity	0.6593	NPC127402
Remote Similarity	0.6592	NPC53884
Remote Similarity	0.6592	NPC258671
Remote Similarity	0.6591	NPC195814
Remote Similarity	0.659	NPC6913
Remote Similarity	0.6588	NPC246991
Remote Similarity	0.6587	NPC476179
Remote Similarity	0.6587	NPC476125
Remote Similarity	0.6585	NPC476183
Remote Similarity	0.6584	NPC323662
Remote Similarity	0.6582	NPC276120
Remote Similarity	0.658	NPC32064
Remote Similarity	0.6579	NPC273755
Remote Similarity	0.6571	NPC281780
Remote Similarity	0.6568	NPC186898
Remote Similarity	0.6566	NPC64140
Remote Similarity	0.6566	NPC90577
Remote Similarity	0.6566	NPC471315
Remote Similarity	0.6566	NPC471314
Remote Similarity	0.6566	NPC174122
Remote Similarity	0.6557	NPC275027
Remote Similarity	0.6556	NPC476743
Remote Similarity	0.6554	NPC266741
Remote Similarity	0.6552	NPC113295
Remote Similarity	0.6548	NPC232872
Remote Similarity	0.6548	NPC34780
Remote Similarity	0.6546	NPC329816
Remote Similarity	0.6546	NPC476321
Remote Similarity	0.6545	NPC476281
Remote Similarity	0.6545	NPC476184
Remote Similarity	0.6545	NPC279871
Remote Similarity	0.6543	NPC238430
Remote Similarity	0.6538	NPC39431
Remote Similarity	0.6537	NPC311357
Remote Similarity	0.6535	NPC144314
Remote Similarity	0.6533	NPC477526
Remote Similarity	0.6529	NPC478147
Remote Similarity	0.6526	NPC230611
Remote Similarity	0.6526	NPC89831
Remote Similarity	0.6524	NPC319950
Remote Similarity	0.6522	NPC282294
Remote Similarity	0.6519	NPC143892
Remote Similarity	0.6519	NPC476744
Remote Similarity	0.6519	NPC283081
Remote Similarity	0.6519	NPC299090
Remote Similarity	0.6519	NPC153644

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