NPASS drugs

Drug Information

Drug ID:	NPD2861
Drug Name:	Erteberel
Molecular Formula:	C18H18O3
Canonical SMILES:	Oc1ccc(cc1)[C@@H]1Oc2ccc(cc2[C@H]2[C@@H]1CCC2)O
Standard InCHI:	InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1
Standard InCHIKey:	XIESSJVMWNJCGZ-VKJFTORMSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2861

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	269
0.1-0.2	1128
0.2-0.3	2155
0.3-0.4	6113
0.4-0.5	7462
0.5-0.6	2655
0.6-0.7	6653
0.7-0.8	3876
0.8-0.85	483
0.85-0.9	96
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
High Similarity	0.8952	NPC150026
High Similarity	0.8889	NPC81641
High Similarity	0.8828	NPC47283
High Similarity	0.8828	NPC39064
High Similarity	0.8819	NPC26879
High Similarity	0.8819	NPC230479
High Similarity	0.8819	NPC262573
High Similarity	0.8819	NPC471215
High Similarity	0.8819	NPC283049
High Similarity	0.8819	NPC50315
High Similarity	0.8806	NPC27495
High Similarity	0.8769	NPC206224
High Similarity	0.8769	NPC12875
High Similarity	0.8769	NPC17343
High Similarity	0.8769	NPC129106
High Similarity	0.8769	NPC236014
High Similarity	0.8769	NPC268917
High Similarity	0.8769	NPC150011
High Similarity	0.8769	NPC164574
High Similarity	0.8769	NPC280653
High Similarity	0.8769	NPC207892
High Similarity	0.8769	NPC300875
High Similarity	0.8769	NPC129784
High Similarity	0.8769	NPC228369
High Similarity	0.8769	NPC118114
High Similarity	0.8769	NPC476166
High Similarity	0.8769	NPC196765
High Similarity	0.8731	NPC471388
High Similarity	0.8722	NPC173660
High Similarity	0.872	NPC193364
High Similarity	0.872	NPC54972
High Similarity	0.8702	NPC13005
High Similarity	0.8692	NPC27187
High Similarity	0.8692	NPC470225
High Similarity	0.8682	NPC53986
High Similarity	0.8682	NPC38664
High Similarity	0.8676	NPC107161
High Similarity	0.8651	NPC100099
High Similarity	0.8651	NPC36016
High Similarity	0.8647	NPC195022
High Similarity	0.8629	NPC51341
High Similarity	0.8626	NPC181497
High Similarity	0.8626	NPC162801
High Similarity	0.8626	NPC271945
High Similarity	0.8615	NPC93962
High Similarity	0.8603	NPC471389
High Similarity	0.8603	NPC247291
High Similarity	0.8593	NPC127218
High Similarity	0.8593	NPC25966
High Similarity	0.8593	NPC319647
High Similarity	0.8593	NPC292882
High Similarity	0.8593	NPC245207
High Similarity	0.8583	NPC38761
High Similarity	0.8583	NPC76465
High Similarity	0.8582	NPC141717
High Similarity	0.8571	NPC187616
High Similarity	0.8571	NPC473107
High Similarity	0.8571	NPC225696
High Similarity	0.8571	NPC198154
High Similarity	0.8571	NPC223008
High Similarity	0.8571	NPC49603
High Similarity	0.8571	NPC478085
High Similarity	0.8571	NPC115335
High Similarity	0.8571	NPC97834
High Similarity	0.8571	NPC193026
High Similarity	0.8571	NPC296915
High Similarity	0.856	NPC8283
High Similarity	0.856	NPC93398
High Similarity	0.856	NPC258979
High Similarity	0.8551	NPC45257
High Similarity	0.8551	NPC93323
High Similarity	0.8551	NPC280092
High Similarity	0.8551	NPC12641
High Similarity	0.8538	NPC274717
High Similarity	0.8529	NPC254759
High Similarity	0.8529	NPC309124
High Similarity	0.8529	NPC184797
High Similarity	0.8529	NPC160283
High Similarity	0.8519	NPC474282
High Similarity	0.8519	NPC326797
High Similarity	0.8519	NPC102904
High Similarity	0.8519	NPC176051
High Similarity	0.8519	NPC94994
High Similarity	0.8519	NPC107551
High Similarity	0.8519	NPC276490
High Similarity	0.8519	NPC103976
High Similarity	0.8516	NPC134195
High Similarity	0.8516	NPC86502
High Similarity	0.8516	NPC294156
High Similarity	0.8516	NPC256015
High Similarity	0.8516	NPC197351
High Similarity	0.8516	NPC246648
High Similarity	0.8516	NPC106914
High Similarity	0.8507	NPC11727
High Similarity	0.8507	NPC125579
High Similarity	0.8507	NPC15109
Intermediate Similarity	0.8496	NPC11060
Intermediate Similarity	0.8496	NPC85435
Intermediate Similarity	0.8496	NPC26394
Intermediate Similarity	0.8492	NPC475529
Intermediate Similarity	0.8492	NPC473875
Intermediate Similarity	0.8492	NPC96423
Intermediate Similarity	0.8485	NPC293203
Intermediate Similarity	0.8485	NPC211413
Intermediate Similarity	0.8485	NPC118683
Intermediate Similarity	0.8485	NPC244888
Intermediate Similarity	0.8485	NPC68205
Intermediate Similarity	0.8485	NPC164804
Intermediate Similarity	0.8478	NPC102044
Intermediate Similarity	0.8478	NPC47633
Intermediate Similarity	0.8478	NPC85264
Intermediate Similarity	0.8473	NPC472797
Intermediate Similarity	0.8456	NPC232164
Intermediate Similarity	0.8456	NPC473739
Intermediate Similarity	0.8456	NPC236306
Intermediate Similarity	0.845	NPC17809
Intermediate Similarity	0.845	NPC103420
Intermediate Similarity	0.845	NPC133407
Intermediate Similarity	0.845	NPC188022
Intermediate Similarity	0.845	NPC102540
Intermediate Similarity	0.845	NPC285040
Intermediate Similarity	0.845	NPC28476
Intermediate Similarity	0.8444	NPC477939
Intermediate Similarity	0.8444	NPC54743
Intermediate Similarity	0.8444	NPC209985
Intermediate Similarity	0.8444	NPC248727
Intermediate Similarity	0.8444	NPC177160
Intermediate Similarity	0.8444	NPC162659
Intermediate Similarity	0.8444	NPC10737
Intermediate Similarity	0.8444	NPC234952
Intermediate Similarity	0.8444	NPC263367
Intermediate Similarity	0.8444	NPC29799
Intermediate Similarity	0.8444	NPC265433
Intermediate Similarity	0.8444	NPC156502
Intermediate Similarity	0.8444	NPC270456
Intermediate Similarity	0.8443	NPC123175
Intermediate Similarity	0.8443	NPC176730
Intermediate Similarity	0.8433	NPC474478
Intermediate Similarity	0.8433	NPC124085
Intermediate Similarity	0.8433	NPC117048
Intermediate Similarity	0.8421	NPC472798
Intermediate Similarity	0.8421	NPC230219
Intermediate Similarity	0.8417	NPC63879
Intermediate Similarity	0.8413	NPC474131
Intermediate Similarity	0.8413	NPC232295
Intermediate Similarity	0.8409	NPC196193
Intermediate Similarity	0.84	NPC283616
Intermediate Similarity	0.8397	NPC21867
Intermediate Similarity	0.8397	NPC72529
Intermediate Similarity	0.8397	NPC282703
Intermediate Similarity	0.8397	NPC129570
Intermediate Similarity	0.8397	NPC11258
Intermediate Similarity	0.8397	NPC38604
Intermediate Similarity	0.8397	NPC211179
Intermediate Similarity	0.8397	NPC128208
Intermediate Similarity	0.8397	NPC222572
Intermediate Similarity	0.8397	NPC45774
Intermediate Similarity	0.8397	NPC184733
Intermediate Similarity	0.8397	NPC87224
Intermediate Similarity	0.8394	NPC182509
Intermediate Similarity	0.8394	NPC259519
Intermediate Similarity	0.8394	NPC221134
Intermediate Similarity	0.8394	NPC213607
Intermediate Similarity	0.8394	NPC174787
Intermediate Similarity	0.8385	NPC276212
Intermediate Similarity	0.8382	NPC474687
Intermediate Similarity	0.8372	NPC248557
Intermediate Similarity	0.8372	NPC61685
Intermediate Similarity	0.837	NPC473413
Intermediate Similarity	0.837	NPC470356
Intermediate Similarity	0.837	NPC112246
Intermediate Similarity	0.837	NPC121812
Intermediate Similarity	0.837	NPC61946
Intermediate Similarity	0.837	NPC151224
Intermediate Similarity	0.837	NPC474206
Intermediate Similarity	0.837	NPC164787
Intermediate Similarity	0.837	NPC94750
Intermediate Similarity	0.837	NPC112939
Intermediate Similarity	0.8369	NPC21776
Intermediate Similarity	0.8369	NPC16269
Intermediate Similarity	0.8358	NPC77196
Intermediate Similarity	0.8358	NPC211352
Intermediate Similarity	0.8357	NPC42716
Intermediate Similarity	0.8357	NPC11422
Intermediate Similarity	0.8357	NPC474749
Intermediate Similarity	0.8357	NPC178014
Intermediate Similarity	0.8346	NPC472590
Intermediate Similarity	0.8346	NPC153019
Intermediate Similarity	0.8346	NPC129176
Intermediate Similarity	0.8346	NPC103799
Intermediate Similarity	0.8345	NPC274721
Intermediate Similarity	0.8345	NPC155392
Intermediate Similarity	0.8345	NPC477616
Intermediate Similarity	0.8345	NPC135767
Intermediate Similarity	0.8333	NPC311530
Intermediate Similarity	0.8333	NPC472796
Intermediate Similarity	0.8333	NPC32152
Intermediate Similarity	0.8333	NPC472795
Intermediate Similarity	0.8333	NPC178054
Intermediate Similarity	0.8333	NPC86030

Drug Structure

NPD2861 OpenBabel08211702562D 23 26 0 0 1 0 0 0 0 0999 V2000 1.2024 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -2.1691 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 -2.5981 -0.5000 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 -2.0000 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 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 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 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 5.1962 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 17 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 2 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 3 1 1 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 18 11 1 1 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007558
DrugBank	DB07933
ChEMBL	CHEMBL278703
IUPHAR/BPS
PharmaGKB
KEGG Drug	D09899
PubChem CID
ChEBI
CAS Number	533884-09-2

Drug Properties

Molecular Weight	282.13
ALogP	-1.2423
MLogP	3.11
XLogP	3.967
HDA	0
HBD	2
Rotatable Bonds	3
TPSA	49.69
RO5 Violation	0