NPASS drugs

Drug Information

Drug ID:	NPD7504
Drug Name:	BIBW-22
Molecular Formula:	C30H43N7O4
Canonical SMILES:	OCCN(c1nc(nc2c1nc(c1ccccc1)c(n2)N1C[C@H](C)O[C@@H](C1)C)N1C[C@H](C)O[C@@H](C1)C)CC(O)(C)C
Standard InCHI:	InChI=1S/C30H43N7O4/c1-19-14-36(15-20(2)40-19)27-24(23-10-8-7-9-11-23)31-25-26(32-27)33-29(37-16-21(3)41-22(4)17-37)34-28(25)35(12-13-38)18-30(5,6)39/h7-11,19-22,38-39H,12-18H2,1-6H3/t19-,20+,21-,22+
Standard InCHIKey:	JNHIGDFEPXMPAO-COPRSSIGSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7504

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	285
0.1-0.2	2738
0.2-0.3	14497
0.3-0.4	9238
0.4-0.5	2427
0.5-0.6	1531
0.6-0.7	172
0.7-0.8	2
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	0.7273	NPC317054
Intermediate Similarity	0.7	NPC158055
Remote Similarity	0.6948	NPC250178
Remote Similarity	0.6881	NPC107160
Remote Similarity	0.6856	NPC187827
Remote Similarity	0.6856	NPC472105
Remote Similarity	0.6848	NPC476219
Remote Similarity	0.6787	NPC160666
Remote Similarity	0.6757	NPC120070
Remote Similarity	0.6739	NPC469975
Remote Similarity	0.6718	NPC133261
Remote Similarity	0.6712	NPC21461
Remote Similarity	0.6701	NPC472122
Remote Similarity	0.6701	NPC24594
Remote Similarity	0.6598	NPC208060
Remote Similarity	0.6578	NPC476297
Remote Similarity	0.6576	NPC114209
Remote Similarity	0.6566	NPC477891
Remote Similarity	0.6566	NPC144114
Remote Similarity	0.6546	NPC105758
Remote Similarity	0.6546	NPC476688
Remote Similarity	0.6546	NPC476686
Remote Similarity	0.6533	NPC472104
Remote Similarity	0.6533	NPC139291
Remote Similarity	0.6533	NPC472109
Remote Similarity	0.6533	NPC472110
Remote Similarity	0.6533	NPC472108
Remote Similarity	0.6528	NPC278874
Remote Similarity	0.6526	NPC81229
Remote Similarity	0.6526	NPC255229
Remote Similarity	0.6507	NPC469308
Remote Similarity	0.648	NPC297034
Remote Similarity	0.6468	NPC476341
Remote Similarity	0.6457	NPC2497
Remote Similarity	0.6453	NPC472289
Remote Similarity	0.6447	NPC150048
Remote Similarity	0.6447	NPC203754
Remote Similarity	0.644	NPC229173
Remote Similarity	0.6435	NPC471603
Remote Similarity	0.6429	NPC472123
Remote Similarity	0.6422	NPC469501
Remote Similarity	0.6422	NPC469470
Remote Similarity	0.6414	NPC326575
Remote Similarity	0.641	NPC474897
Remote Similarity	0.6387	NPC221786
Remote Similarity	0.6387	NPC474880
Remote Similarity	0.6373	NPC469813
Remote Similarity	0.6373	NPC78375
Remote Similarity	0.6373	NPC230805
Remote Similarity	0.6373	NPC476446
Remote Similarity	0.6356	NPC476492
Remote Similarity	0.634	NPC2165
Remote Similarity	0.634	NPC195507
Remote Similarity	0.6323	NPC312942
Remote Similarity	0.6323	NPC327095
Remote Similarity	0.6321	NPC470203
Remote Similarity	0.6321	NPC224632
Remote Similarity	0.63	NPC12649
Remote Similarity	0.6294	NPC201634
Remote Similarity	0.6287	NPC143533
Remote Similarity	0.6286	NPC265576
Remote Similarity	0.6281	NPC280852
Remote Similarity	0.6275	NPC478077
Remote Similarity	0.627	NPC42483
Remote Similarity	0.627	NPC20144
Remote Similarity	0.6269	NPC470204
Remote Similarity	0.6244	NPC164664
Remote Similarity	0.6243	NPC40070
Remote Similarity	0.6237	NPC194881
Remote Similarity	0.6237	NPC225018
Remote Similarity	0.6225	NPC79062
Remote Similarity	0.6225	NPC472107
Remote Similarity	0.6223	NPC470111
Remote Similarity	0.622	NPC289299
Remote Similarity	0.622	NPC57994
Remote Similarity	0.6218	NPC475990
Remote Similarity	0.6218	NPC472031
Remote Similarity	0.6218	NPC472066
Remote Similarity	0.6218	NPC472067
Remote Similarity	0.6205	NPC478182
Remote Similarity	0.6203	NPC204141
Remote Similarity	0.6203	NPC472068
Remote Similarity	0.6196	NPC104483
Remote Similarity	0.6193	NPC317430
Remote Similarity	0.6188	NPC15840
Remote Similarity	0.6178	NPC253987
Remote Similarity	0.6176	NPC470003
Remote Similarity	0.617	NPC478186
Remote Similarity	0.6169	NPC157583
Remote Similarity	0.6165	NPC313514
Remote Similarity	0.6165	NPC254762
Remote Similarity	0.6162	NPC115611
Remote Similarity	0.6162	NPC284635
Remote Similarity	0.6157	NPC475288
Remote Similarity	0.6157	NPC115595
Remote Similarity	0.6154	NPC129909
Remote Similarity	0.615	NPC130570
Remote Similarity	0.615	NPC40455
Remote Similarity	0.6135	NPC61435
Remote Similarity	0.6133	NPC471506
Remote Similarity	0.6126	NPC472834
Remote Similarity	0.6126	NPC251936
Remote Similarity	0.612	NPC216159
Remote Similarity	0.6119	NPC475422
Remote Similarity	0.6117	NPC135601
Remote Similarity	0.6117	NPC141612
Remote Similarity	0.6117	NPC311858
Remote Similarity	0.6117	NPC17273
Remote Similarity	0.6114	NPC297862
Remote Similarity	0.6108	NPC88097
Remote Similarity	0.6108	NPC24864
Remote Similarity	0.6103	NPC192674
Remote Similarity	0.6103	NPC313421
Remote Similarity	0.6103	NPC122141
Remote Similarity	0.6101	NPC87755
Remote Similarity	0.6101	NPC116555
Remote Similarity	0.6099	NPC267811
Remote Similarity	0.6089	NPC28848
Remote Similarity	0.6089	NPC14325
Remote Similarity	0.6087	NPC69843
Remote Similarity	0.6087	NPC314102
Remote Similarity	0.6087	NPC251722
Remote Similarity	0.6087	NPC472323
Remote Similarity	0.6077	NPC256893
Remote Similarity	0.6075	NPC476521
Remote Similarity	0.607	NPC469938
Remote Similarity	0.607	NPC329688
Remote Similarity	0.607	NPC189812
Remote Similarity	0.6068	NPC62510
Remote Similarity	0.6066	NPC296437
Remote Similarity	0.6063	NPC318299
Remote Similarity	0.6061	NPC56233
Remote Similarity	0.6061	NPC49217
Remote Similarity	0.6058	NPC56271
Remote Similarity	0.6056	NPC476131
Remote Similarity	0.6055	NPC166492
Remote Similarity	0.6055	NPC473362
Remote Similarity	0.6054	NPC476528
Remote Similarity	0.6054	NPC476433
Remote Similarity	0.6054	NPC472027
Remote Similarity	0.6051	NPC293487
Remote Similarity	0.6051	NPC300238
Remote Similarity	0.6043	NPC30540
Remote Similarity	0.6042	NPC471564
Remote Similarity	0.6041	NPC21174
Remote Similarity	0.6041	NPC271797
Remote Similarity	0.6041	NPC478184
Remote Similarity	0.6041	NPC469541
Remote Similarity	0.6039	NPC66210
Remote Similarity	0.6038	NPC128244
Remote Similarity	0.6038	NPC472116
Remote Similarity	0.6037	NPC327592
Remote Similarity	0.6036	NPC317752
Remote Similarity	0.6032	NPC86288
Remote Similarity	0.6026	NPC103687
Remote Similarity	0.6026	NPC132631
Remote Similarity	0.6022	NPC474986
Remote Similarity	0.6022	NPC476522
Remote Similarity	0.6022	NPC69914
Remote Similarity	0.6022	NPC476013
Remote Similarity	0.6019	NPC472294
Remote Similarity	0.6019	NPC467063
Remote Similarity	0.6019	NPC258480
Remote Similarity	0.6019	NPC328596
Remote Similarity	0.6019	NPC328318
Remote Similarity	0.6019	NPC108011
Remote Similarity	0.6012	NPC81561
Remote Similarity	0.6011	NPC476408
Remote Similarity	0.601	NPC211997
Remote Similarity	0.6009	NPC317373
Remote Similarity	0.6009	NPC64216
Remote Similarity	0.6009	NPC208751
Remote Similarity	0.6	NPC314394
Remote Similarity	0.6	NPC472097
Remote Similarity	0.599	NPC471579
Remote Similarity	0.599	NPC472586
Remote Similarity	0.599	NPC71079
Remote Similarity	0.5989	NPC471322
Remote Similarity	0.5983	NPC19170
Remote Similarity	0.5982	NPC470731
Remote Similarity	0.5981	NPC175474
Remote Similarity	0.5981	NPC52557
Remote Similarity	0.5981	NPC34837
Remote Similarity	0.5981	NPC255909
Remote Similarity	0.5981	NPC239954
Remote Similarity	0.5981	NPC212213
Remote Similarity	0.598	NPC125659
Remote Similarity	0.598	NPC478183
Remote Similarity	0.598	NPC168702
Remote Similarity	0.5979	NPC470507
Remote Similarity	0.5978	NPC198988
Remote Similarity	0.5977	NPC54102
Remote Similarity	0.5977	NPC162689
Remote Similarity	0.5976	NPC150447
Remote Similarity	0.5973	NPC126066
Remote Similarity	0.5971	NPC48938
Remote Similarity	0.5971	NPC471609
Remote Similarity	0.597	NPC158129
Remote Similarity	0.5969	NPC201380
Remote Similarity	0.5969	NPC21605

Drug Structure

NPD7504 OpenBabel08211712022D 43 47 0 0 1 0 0 0 0 0999 V2000 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 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 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 18 30 1 0 0 0 0 18 35 1 0 0 0 0 19 1 1 1 0 0 0 19 40 1 0 0 0 0 20 2 1 1 0 0 0 20 40 1 0 0 0 0 21 3 1 1 0 0 0 21 41 1 0 0 0 0 22 4 1 1 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 24 31 2 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 27 32 2 0 0 0 0 27 36 1 0 0 0 0 28 34 2 0 0 0 0 28 35 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 29 37 1 0 0 0 0 30 39 1 0 0 0 0 38 42 1 0 0 0 0 39 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007338
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	565.34
ALogP	-0.5103
MLogP	3.55
XLogP	3.752
HDA	11
HBD	2
Rotatable Bonds	16
TPSA	120.2
RO5 Violation	1