NPASS drugs

Drug Information

Drug ID:	NPD7962
Drug Name:	Prednimustine
Molecular Formula:	C35H45Cl2NO6
Canonical SMILES:	ClCCN(c1ccc(cc1)CCCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)CCCl
Standard InCHI:	InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1
Standard InCHIKey:	HFVNWDWLWUCIHC-GUPDPFMOSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7962

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	154
0.1-0.2	870
0.2-0.3	1897
0.3-0.4	4985
0.4-0.5	17523
0.5-0.6	4859
0.6-0.7	596
0.7-0.8	6
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7444	NPC473484
Intermediate Similarity	0.736	NPC73644
Intermediate Similarity	0.7184	NPC212799
Intermediate Similarity	0.705	NPC475223
Intermediate Similarity	0.7015	NPC475448
Intermediate Similarity	0.7015	NPC246983
Remote Similarity	0.6979	NPC52262
Remote Similarity	0.6968	NPC475427
Remote Similarity	0.695	NPC475489
Remote Similarity	0.6915	NPC471512
Remote Similarity	0.6914	NPC311330
Remote Similarity	0.6885	NPC315368
Remote Similarity	0.6869	NPC221687
Remote Similarity	0.685	NPC112752
Remote Similarity	0.685	NPC311054
Remote Similarity	0.6845	NPC469915
Remote Similarity	0.6836	NPC470579
Remote Similarity	0.6834	NPC473375
Remote Similarity	0.6834	NPC97100
Remote Similarity	0.6798	NPC94602
Remote Similarity	0.6784	NPC21483
Remote Similarity	0.6784	NPC198205
Remote Similarity	0.6758	NPC114808
Remote Similarity	0.6749	NPC136573
Remote Similarity	0.6749	NPC176371
Remote Similarity	0.6733	NPC90358
Remote Similarity	0.6733	NPC107828
Remote Similarity	0.6716	NPC36607
Remote Similarity	0.6716	NPC198390
Remote Similarity	0.6682	NPC473486
Remote Similarity	0.6682	NPC475316
Remote Similarity	0.6667	NPC97584
Remote Similarity	0.6667	NPC476750
Remote Similarity	0.6648	NPC471162
Remote Similarity	0.6648	NPC473541
Remote Similarity	0.6636	NPC470631
Remote Similarity	0.6636	NPC223590
Remote Similarity	0.6636	NPC35390
Remote Similarity	0.6636	NPC473781
Remote Similarity	0.6632	NPC99043
Remote Similarity	0.6632	NPC218594
Remote Similarity	0.6621	NPC134384
Remote Similarity	0.6621	NPC311196
Remote Similarity	0.662	NPC473837
Remote Similarity	0.6615	NPC476441
Remote Similarity	0.6613	NPC225319
Remote Similarity	0.6605	NPC140311
Remote Similarity	0.6598	NPC11149
Remote Similarity	0.6592	NPC260194
Remote Similarity	0.6591	NPC315051
Remote Similarity	0.6575	NPC285411
Remote Similarity	0.6575	NPC14116
Remote Similarity	0.6552	NPC90967
Remote Similarity	0.6544	NPC106593
Remote Similarity	0.6538	NPC470274
Remote Similarity	0.6538	NPC18661
Remote Similarity	0.6528	NPC264482
Remote Similarity	0.6528	NPC203202
Remote Similarity	0.6517	NPC475128
Remote Similarity	0.6514	NPC473667
Remote Similarity	0.651	NPC476425
Remote Similarity	0.65	NPC471623
Remote Similarity	0.6495	NPC186669
Remote Similarity	0.6489	NPC99632
Remote Similarity	0.6489	NPC253667
Remote Similarity	0.6489	NPC282339
Remote Similarity	0.6489	NPC35510
Remote Similarity	0.6484	NPC245756
Remote Similarity	0.648	NPC476428
Remote Similarity	0.6468	NPC41318
Remote Similarity	0.6468	NPC206211
Remote Similarity	0.6468	NPC469312
Remote Similarity	0.6468	NPC473400
Remote Similarity	0.6468	NPC306001
Remote Similarity	0.6468	NPC25401
Remote Similarity	0.6468	NPC324251
Remote Similarity	0.6468	NPC275170
Remote Similarity	0.6468	NPC471629
Remote Similarity	0.6461	NPC473440
Remote Similarity	0.6457	NPC126516
Remote Similarity	0.6457	NPC203486
Remote Similarity	0.645	NPC316405
Remote Similarity	0.6436	NPC67246
Remote Similarity	0.6436	NPC201424
Remote Similarity	0.6436	NPC33372
Remote Similarity	0.6436	NPC163578
Remote Similarity	0.6436	NPC108276
Remote Similarity	0.6436	NPC474058
Remote Similarity	0.6432	NPC471583
Remote Similarity	0.6432	NPC471782
Remote Similarity	0.6421	NPC165234
Remote Similarity	0.6421	NPC475536
Remote Similarity	0.6421	NPC472106
Remote Similarity	0.6416	NPC475138
Remote Similarity	0.6415	NPC475165
Remote Similarity	0.6413	NPC150698
Remote Similarity	0.6413	NPC96801
Remote Similarity	0.6413	NPC125033
Remote Similarity	0.6412	NPC472244
Remote Similarity	0.6412	NPC470343
Remote Similarity	0.6406	NPC476749
Remote Similarity	0.6404	NPC166521
Remote Similarity	0.6404	NPC124690
Remote Similarity	0.6404	NPC184195
Remote Similarity	0.6404	NPC239770
Remote Similarity	0.6404	NPC205
Remote Similarity	0.6404	NPC172769
Remote Similarity	0.6404	NPC281470
Remote Similarity	0.6395	NPC477370
Remote Similarity	0.6389	NPC63737
Remote Similarity	0.6388	NPC278540
Remote Similarity	0.6387	NPC475464
Remote Similarity	0.6387	NPC473641
Remote Similarity	0.6387	NPC475300
Remote Similarity	0.6387	NPC475437
Remote Similarity	0.6387	NPC475505
Remote Similarity	0.6387	NPC473797
Remote Similarity	0.6386	NPC471754
Remote Similarity	0.6386	NPC317882
Remote Similarity	0.6386	NPC473300
Remote Similarity	0.6386	NPC475336
Remote Similarity	0.6386	NPC453583
Remote Similarity	0.6386	NPC40539
Remote Similarity	0.6385	NPC250129
Remote Similarity	0.6383	NPC36495
Remote Similarity	0.6378	NPC6974
Remote Similarity	0.6374	NPC277053
Remote Similarity	0.6374	NPC477363
Remote Similarity	0.6374	NPC477366
Remote Similarity	0.6374	NPC301946
Remote Similarity	0.6373	NPC126676
Remote Similarity	0.6373	NPC469671
Remote Similarity	0.6372	NPC473650
Remote Similarity	0.6372	NPC160527
Remote Similarity	0.6368	NPC313757
Remote Similarity	0.6364	NPC329913
Remote Similarity	0.6359	NPC129624
Remote Similarity	0.6358	NPC37968
Remote Similarity	0.6356	NPC238278
Remote Similarity	0.6354	NPC314186
Remote Similarity	0.6354	NPC167724
Remote Similarity	0.6354	NPC223595
Remote Similarity	0.6354	NPC224970
Remote Similarity	0.6351	NPC183426
Remote Similarity	0.6349	NPC248117
Remote Similarity	0.6348	NPC153007
Remote Similarity	0.6345	NPC471997
Remote Similarity	0.6344	NPC478076
Remote Similarity	0.634	NPC96901
Remote Similarity	0.634	NPC307640
Remote Similarity	0.6337	NPC206967
Remote Similarity	0.6337	NPC477365
Remote Similarity	0.6337	NPC473298
Remote Similarity	0.6335	NPC328154
Remote Similarity	0.6333	NPC477043
Remote Similarity	0.633	NPC104345
Remote Similarity	0.6328	NPC478140
Remote Similarity	0.6327	NPC476326
Remote Similarity	0.632	NPC311451
Remote Similarity	0.6319	NPC328824
Remote Similarity	0.6319	NPC471912
Remote Similarity	0.6319	NPC80895
Remote Similarity	0.6318	NPC14994
Remote Similarity	0.6318	NPC181928
Remote Similarity	0.6316	NPC293458
Remote Similarity	0.6313	NPC475962
Remote Similarity	0.6313	NPC472243
Remote Similarity	0.6313	NPC96131
Remote Similarity	0.6311	NPC181964
Remote Similarity	0.6311	NPC471606
Remote Similarity	0.6311	NPC213143
Remote Similarity	0.6311	NPC208553
Remote Similarity	0.6311	NPC475559
Remote Similarity	0.631	NPC473297
Remote Similarity	0.6307	NPC15850
Remote Similarity	0.6303	NPC187456
Remote Similarity	0.6298	NPC475151
Remote Similarity	0.6298	NPC470279
Remote Similarity	0.6298	NPC473922
Remote Similarity	0.6296	NPC189661
Remote Similarity	0.6296	NPC193410
Remote Similarity	0.6293	NPC85066
Remote Similarity	0.6293	NPC181502
Remote Similarity	0.6291	NPC284102
Remote Similarity	0.629	NPC275839
Remote Similarity	0.6288	NPC253482
Remote Similarity	0.6284	NPC478039
Remote Similarity	0.6283	NPC237702
Remote Similarity	0.6281	NPC159963
Remote Similarity	0.628	NPC473747
Remote Similarity	0.628	NPC477044
Remote Similarity	0.628	NPC477041
Remote Similarity	0.628	NPC473558
Remote Similarity	0.6278	NPC475601
Remote Similarity	0.6277	NPC477157
Remote Similarity	0.6277	NPC477156
Remote Similarity	0.6273	NPC477912
Remote Similarity	0.6271	NPC471911
Remote Similarity	0.6271	NPC4242
Remote Similarity	0.6267	NPC30570

Drug Structure

NPD7962 OpenBabel08211712032D 46 50 0 0 1 0 0 0 0 0999 V2000 -5.5742 2.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5748 -0.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4898 -0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 -1.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3867 0.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6934 0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 -1.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1619 3.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1031 -0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1619 2.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6057 4.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1614 -0.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6054 3.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3097 -1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 1.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 -0.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 1.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3099 4.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6057 0.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 -0.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 -0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3097 3.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4580 5.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3097 1.8680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3097 0.8839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6057 1.8684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6068 -1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1819 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4574 2.3601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4574 3.3442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4580 0.3922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4580 -0.5920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3855 -1.7342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 1.1987 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 0.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4578 6.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 2.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4027 -2.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0788 1.9127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4580 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0801 0.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 3.3436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1886 -2.2328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 23 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 23 2 0 0 0 0 7 10 2 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 25 2 0 0 0 0 10 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 33 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 29 1 0 0 0 0 21 34 1 0 0 0 0 22 30 1 0 0 0 0 22 44 1 0 0 0 0 24 33 1 0 0 0 0 25 38 1 0 0 0 0 26 39 2 0 0 0 0 27 11 1 6 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 34 1 1 0 0 0 29 32 1 0 0 0 0 29 40 1 1 0 0 0 30 41 2 0 0 0 0 31 42 2 0 0 0 0 31 44 1 0 0 0 0 32 33 1 1 0 0 0 33 1 1 1 0 0 0 34 35 1 6 0 0 0 35 30 1 1 0 0 0 35 43 1 0 0 0 0 40 45 1 0 0 0 0 43 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011396
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	645.26
ALogP	0.8689
MLogP	4.32
XLogP	5.704
HDA	7
HBD	2
Rotatable Bonds	19
TPSA	104.14
RO5 Violation	2