NPASS drugs

Drug Information

Drug ID:	NPD1840
Drug Name:	AN-2898
Molecular Formula:	C15H9BN2O3
Canonical SMILES:	N#Cc1cc(ccc1C#N)Oc1ccc2c(c1)COB2O
Standard InCHI:	InChI=1S/C15H9BN2O3/c17-7-10-1-2-13(5-11(10)8-18)21-14-3-4-15-12(6-14)9-20-16(15)19/h1-6,19H,9H2
Standard InCHIKey:	UBMGTTRDNUKZMT-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1840

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	174
0.1-0.2	1467
0.2-0.3	3579
0.3-0.4	9945
0.4-0.5	2872
0.5-0.6	7861
0.6-0.7	4613
0.7-0.8	378
0.8-0.85	1
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	0.8034	NPC241224
Intermediate Similarity	0.7712	NPC300166
Intermediate Similarity	0.7623	NPC75440
Intermediate Similarity	0.7607	NPC95755
Intermediate Similarity	0.7583	NPC108875
Intermediate Similarity	0.7583	NPC12987
Intermediate Similarity	0.7583	NPC38079
Intermediate Similarity	0.7583	NPC474603
Intermediate Similarity	0.754	NPC470837
Intermediate Similarity	0.7521	NPC470393
Intermediate Similarity	0.7481	NPC57268
Intermediate Similarity	0.7481	NPC312713
Intermediate Similarity	0.7481	NPC65933
Intermediate Similarity	0.7481	NPC216929
Intermediate Similarity	0.7481	NPC172676
Intermediate Similarity	0.7481	NPC126935
Intermediate Similarity	0.748	NPC301321
Intermediate Similarity	0.744	NPC266932
Intermediate Similarity	0.7424	NPC150026
Intermediate Similarity	0.7422	NPC81067
Intermediate Similarity	0.7422	NPC9341
Intermediate Similarity	0.7417	NPC51633
Intermediate Similarity	0.7407	NPC98745
Intermediate Similarity	0.7405	NPC212559
Intermediate Similarity	0.7405	NPC129176
Intermediate Similarity	0.7398	NPC258171
Intermediate Similarity	0.7395	NPC100870
Intermediate Similarity	0.7388	NPC81641
Intermediate Similarity	0.7377	NPC473855
Intermediate Similarity	0.7377	NPC8302
Intermediate Similarity	0.7368	NPC31344
Intermediate Similarity	0.7368	NPC317769
Intermediate Similarity	0.7364	NPC86947
Intermediate Similarity	0.736	NPC475852
Intermediate Similarity	0.7355	NPC192596
Intermediate Similarity	0.7348	NPC127389
Intermediate Similarity	0.7348	NPC290451
Intermediate Similarity	0.7344	NPC283169
Intermediate Similarity	0.7339	NPC201959
Intermediate Similarity	0.7333	NPC206882
Intermediate Similarity	0.7333	NPC471215
Intermediate Similarity	0.7333	NPC262573
Intermediate Similarity	0.7328	NPC103916
Intermediate Similarity	0.7328	NPC321956
Intermediate Similarity	0.7328	NPC263835
Intermediate Similarity	0.7323	NPC165106
Intermediate Similarity	0.7317	NPC113457
Intermediate Similarity	0.7317	NPC326801
Intermediate Similarity	0.7313	NPC18449
Intermediate Similarity	0.7313	NPC109822
Intermediate Similarity	0.7313	NPC94276
Intermediate Similarity	0.7313	NPC294156
Intermediate Similarity	0.7313	NPC34902
Intermediate Similarity	0.7313	NPC121783
Intermediate Similarity	0.7313	NPC256015
Intermediate Similarity	0.7308	NPC474040
Intermediate Similarity	0.7308	NPC329980
Intermediate Similarity	0.7302	NPC55300
Intermediate Similarity	0.7295	NPC292792
Intermediate Similarity	0.7293	NPC188997
Intermediate Similarity	0.7293	NPC71090
Intermediate Similarity	0.7287	NPC33900
Intermediate Similarity	0.728	NPC474272
Intermediate Similarity	0.7279	NPC198798
Intermediate Similarity	0.7273	NPC102639
Intermediate Similarity	0.7266	NPC230219
Intermediate Similarity	0.7252	NPC234956
Intermediate Similarity	0.7252	NPC256369
Intermediate Similarity	0.725	NPC471576
Intermediate Similarity	0.7246	NPC196193
Intermediate Similarity	0.7244	NPC165646
Intermediate Similarity	0.7241	NPC71853
Intermediate Similarity	0.7239	NPC279379
Intermediate Similarity	0.7239	NPC261992
Intermediate Similarity	0.7234	NPC11727
Intermediate Similarity	0.7234	NPC15109
Intermediate Similarity	0.7231	NPC25648
Intermediate Similarity	0.7231	NPC195466
Intermediate Similarity	0.7226	NPC282703
Intermediate Similarity	0.7226	NPC45774
Intermediate Similarity	0.7226	NPC470084
Intermediate Similarity	0.7226	NPC128208
Intermediate Similarity	0.7226	NPC184733
Intermediate Similarity	0.7226	NPC129570
Intermediate Similarity	0.7226	NPC11258
Intermediate Similarity	0.7226	NPC21867
Intermediate Similarity	0.7226	NPC39064
Intermediate Similarity	0.7226	NPC47283
Intermediate Similarity	0.7222	NPC31279
Intermediate Similarity	0.7222	NPC137685
Intermediate Similarity	0.7222	NPC303521
Intermediate Similarity	0.7218	NPC193364
Intermediate Similarity	0.7214	NPC26394
Intermediate Similarity	0.7209	NPC47194
Intermediate Similarity	0.7209	NPC473264
Intermediate Similarity	0.7209	NPC475815
Intermediate Similarity	0.7206	NPC191037
Intermediate Similarity	0.7206	NPC112571
Intermediate Similarity	0.7206	NPC58607
Intermediate Similarity	0.7206	NPC178284
Intermediate Similarity	0.7206	NPC40352
Intermediate Similarity	0.7206	NPC50683
Intermediate Similarity	0.7206	NPC213711
Intermediate Similarity	0.7206	NPC285725
Intermediate Similarity	0.7197	NPC344161
Intermediate Similarity	0.7188	NPC123175
Intermediate Similarity	0.7188	NPC35344
Intermediate Similarity	0.7188	NPC176730
Intermediate Similarity	0.7188	NPC26524
Intermediate Similarity	0.7188	NPC303522
Intermediate Similarity	0.7188	NPC141003
Intermediate Similarity	0.7185	NPC61685
Intermediate Similarity	0.7185	NPC293701
Intermediate Similarity	0.7185	NPC48990
Intermediate Similarity	0.7185	NPC114901
Intermediate Similarity	0.7176	NPC283616
Intermediate Similarity	0.7176	NPC474214
Intermediate Similarity	0.7176	NPC74821
Intermediate Similarity	0.7176	NPC63010
Intermediate Similarity	0.7174	NPC475875
Intermediate Similarity	0.7167	NPC32674
Intermediate Similarity	0.7167	NPC470161
Intermediate Similarity	0.7165	NPC296920
Intermediate Similarity	0.7165	NPC470723
Intermediate Similarity	0.7165	NPC90520
Intermediate Similarity	0.7164	NPC152946
Intermediate Similarity	0.7164	NPC74137
Intermediate Similarity	0.7164	NPC85488
Intermediate Similarity	0.7164	NPC261661
Intermediate Similarity	0.7164	NPC30462
Intermediate Similarity	0.7163	NPC187616
Intermediate Similarity	0.7163	NPC49603
Intermediate Similarity	0.7163	NPC193026
Intermediate Similarity	0.7163	NPC471942
Intermediate Similarity	0.7155	NPC99886
Intermediate Similarity	0.7155	NPC8002
Intermediate Similarity	0.7155	NPC177844
Intermediate Similarity	0.7155	NPC259134
Intermediate Similarity	0.7154	NPC154256
Intermediate Similarity	0.7154	NPC290470
Intermediate Similarity	0.7154	NPC141090
Intermediate Similarity	0.7154	NPC312105
Intermediate Similarity	0.7154	NPC283546
Intermediate Similarity	0.7153	NPC183181
Intermediate Similarity	0.7153	NPC111247
Intermediate Similarity	0.7153	NPC158737
Intermediate Similarity	0.7153	NPC147821
Intermediate Similarity	0.7153	NPC319625
Intermediate Similarity	0.7153	NPC213607
Intermediate Similarity	0.7153	NPC163332
Intermediate Similarity	0.7153	NPC118787
Intermediate Similarity	0.7153	NPC41706
Intermediate Similarity	0.7153	NPC182509
Intermediate Similarity	0.7153	NPC174787
Intermediate Similarity	0.7153	NPC292056
Intermediate Similarity	0.7143	NPC470414
Intermediate Similarity	0.7143	NPC475529
Intermediate Similarity	0.7143	NPC472596
Intermediate Similarity	0.7143	NPC277798
Intermediate Similarity	0.7143	NPC318357
Intermediate Similarity	0.7143	NPC82016
Intermediate Similarity	0.7143	NPC100108
Intermediate Similarity	0.7143	NPC96423
Intermediate Similarity	0.7132	NPC133407
Intermediate Similarity	0.7132	NPC194519
Intermediate Similarity	0.7132	NPC28476
Intermediate Similarity	0.7132	NPC87113
Intermediate Similarity	0.7132	NPC105718
Intermediate Similarity	0.7132	NPC278955
Intermediate Similarity	0.7132	NPC17348
Intermediate Similarity	0.7131	NPC12714
Intermediate Similarity	0.7131	NPC307425
Intermediate Similarity	0.7131	NPC310905
Intermediate Similarity	0.7122	NPC42300
Intermediate Similarity	0.7122	NPC173308
Intermediate Similarity	0.7122	NPC275950
Intermediate Similarity	0.7122	NPC257582
Intermediate Similarity	0.7122	NPC181079
Intermediate Similarity	0.7122	NPC153739
Intermediate Similarity	0.7122	NPC241522
Intermediate Similarity	0.7122	NPC174495
Intermediate Similarity	0.7122	NPC64201
Intermediate Similarity	0.7122	NPC77040
Intermediate Similarity	0.7122	NPC187998
Intermediate Similarity	0.7122	NPC145305
Intermediate Similarity	0.7122	NPC171550
Intermediate Similarity	0.7122	NPC92164
Intermediate Similarity	0.7122	NPC134764
Intermediate Similarity	0.7122	NPC242807
Intermediate Similarity	0.7121	NPC295259
Intermediate Similarity	0.7121	NPC310338
Intermediate Similarity	0.7121	NPC281298
Intermediate Similarity	0.7121	NPC474320
Intermediate Similarity	0.712	NPC227894
Intermediate Similarity	0.712	NPC233320
Intermediate Similarity	0.7113	NPC93783
Intermediate Similarity	0.7113	NPC167944
Intermediate Similarity	0.7113	NPC231884
Intermediate Similarity	0.7113	NPC42793
Intermediate Similarity	0.7111	NPC470887

Drug Structure

NPD1840 OpenBabel08211701082D 22 24 0 0 0 0 0 0 0 0999 V2000 5.8690 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6010 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6010 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 8.4670 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4670 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.7601 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 4.1369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -1.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 17 3 0 0 0 0 8 11 1 0 0 0 0 8 18 3 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 12 15 1 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013295
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	276.07
ALogP	-0.6875
MLogP	2.45
XLogP	2.028
HDA	4
HBD	1
Rotatable Bonds	3
TPSA	86.27
RO5 Violation	0