NPASS drugs

Drug Information

Drug ID:	NPD3799
Drug Name:	IGE-026
Molecular Formula:	C20H17N3
Canonical SMILES:	C[C@@H](c1ccc2c(c1)cccc2)Nc1ncnc2c1cccc2
Standard InCHI:	InChI=1S/C20H17N3/c1-14(16-11-10-15-6-2-3-7-17(15)12-16)23-20-18-8-4-5-9-19(18)21-13-22-20/h2-14H,1H3,(H,21,22,23)/t14-/m0/s1
Standard InCHIKey:	ICZIGXOJENZUBZ-AWEZNQCLSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3799

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	861
0.1-0.2	7757
0.2-0.3	14793
0.3-0.4	3881
0.4-0.5	1731
0.5-0.6	1284
0.6-0.7	495
0.7-0.8	88
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	0.7719	NPC44773
Intermediate Similarity	0.7719	NPC215584
Intermediate Similarity	0.7661	NPC56765
Intermediate Similarity	0.7588	NPC476219
Intermediate Similarity	0.7558	NPC41257
Intermediate Similarity	0.7528	NPC317054
Intermediate Similarity	0.7514	NPC201634
Intermediate Similarity	0.7485	NPC251722
Intermediate Similarity	0.7485	NPC204141
Intermediate Similarity	0.7485	NPC476297
Intermediate Similarity	0.7485	NPC314102
Intermediate Similarity	0.7471	NPC470203
Intermediate Similarity	0.7457	NPC206819
Intermediate Similarity	0.7457	NPC318065
Intermediate Similarity	0.7439	NPC169433
Intermediate Similarity	0.7429	NPC90723
Intermediate Similarity	0.7414	NPC470204
Intermediate Similarity	0.7412	NPC33421
Intermediate Similarity	0.7405	NPC254762
Intermediate Similarity	0.7399	NPC286427
Intermediate Similarity	0.7394	NPC312092
Intermediate Similarity	0.7356	NPC300238
Intermediate Similarity	0.733	NPC317105
Intermediate Similarity	0.7326	NPC325903
Intermediate Similarity	0.731	NPC53947
Intermediate Similarity	0.7246	NPC469768
Intermediate Similarity	0.7246	NPC469767
Intermediate Similarity	0.7246	NPC469761
Intermediate Similarity	0.7246	NPC469783
Intermediate Similarity	0.7246	NPC469780
Intermediate Similarity	0.7246	NPC469779
Intermediate Similarity	0.7246	NPC469784
Intermediate Similarity	0.7241	NPC476464
Intermediate Similarity	0.7239	NPC473930
Intermediate Similarity	0.7235	NPC143872
Intermediate Similarity	0.7235	NPC288838
Intermediate Similarity	0.7216	NPC122141
Intermediate Similarity	0.7212	NPC325252
Intermediate Similarity	0.7202	NPC469766
Intermediate Similarity	0.7202	NPC63157
Intermediate Similarity	0.7202	NPC473868
Intermediate Similarity	0.72	NPC216643
Intermediate Similarity	0.7193	NPC114209
Intermediate Similarity	0.7193	NPC21605
Intermediate Similarity	0.7186	NPC110126
Intermediate Similarity	0.7186	NPC73767
Intermediate Similarity	0.7184	NPC120070
Intermediate Similarity	0.7178	NPC101165
Intermediate Similarity	0.7178	NPC475450
Intermediate Similarity	0.7176	NPC86288
Intermediate Similarity	0.717	NPC122718
Intermediate Similarity	0.7169	NPC105127
Intermediate Similarity	0.7169	NPC84911
Intermediate Similarity	0.7151	NPC321911
Intermediate Similarity	0.7143	NPC59084
Intermediate Similarity	0.7128	NPC469308
Intermediate Similarity	0.711	NPC40070
Intermediate Similarity	0.7108	NPC261195
Intermediate Similarity	0.7108	NPC29886
Intermediate Similarity	0.7108	NPC96102
Intermediate Similarity	0.7102	NPC167635
Intermediate Similarity	0.7102	NPC193740
Intermediate Similarity	0.7095	NPC2165
Intermediate Similarity	0.7095	NPC195507
Intermediate Similarity	0.7093	NPC469811
Intermediate Similarity	0.7093	NPC201380
Intermediate Similarity	0.7093	NPC179787
Intermediate Similarity	0.7083	NPC88097
Intermediate Similarity	0.7079	NPC225018
Intermediate Similarity	0.7072	NPC194411
Intermediate Similarity	0.7069	NPC470233
Intermediate Similarity	0.7062	NPC221786
Intermediate Similarity	0.7062	NPC475990
Intermediate Similarity	0.7062	NPC474880
Intermediate Similarity	0.7055	NPC473587
Intermediate Similarity	0.7048	NPC198988
Intermediate Similarity	0.7045	NPC51054
Intermediate Similarity	0.7041	NPC2949
Intermediate Similarity	0.7041	NPC115611
Intermediate Similarity	0.7041	NPC284635
Intermediate Similarity	0.7035	NPC63545
Intermediate Similarity	0.7022	NPC229173
Intermediate Similarity	0.7012	NPC282398
Intermediate Similarity	0.7012	NPC475428
Intermediate Similarity	0.7011	NPC280852
Intermediate Similarity	0.7006	NPC162689
Intermediate Similarity	0.7006	NPC54102
Intermediate Similarity	0.7	NPC46358
Remote Similarity	0.6995	NPC208060
Remote Similarity	0.6994	NPC477134
Remote Similarity	0.6994	NPC473762
Remote Similarity	0.6978	NPC164664
Remote Similarity	0.6977	NPC314372
Remote Similarity	0.697	NPC179365
Remote Similarity	0.6966	NPC135141
Remote Similarity	0.6966	NPC92796
Remote Similarity	0.6964	NPC125746
Remote Similarity	0.6961	NPC49217
Remote Similarity	0.6959	NPC190296
Remote Similarity	0.6959	NPC20144
Remote Similarity	0.6957	NPC275305
Remote Similarity	0.6957	NPC297034
Remote Similarity	0.6957	NPC37423
Remote Similarity	0.6952	NPC307191
Remote Similarity	0.6944	NPC247987
Remote Similarity	0.6943	NPC81561
Remote Similarity	0.6941	NPC279081
Remote Similarity	0.6938	NPC130570
Remote Similarity	0.6935	NPC176199
Remote Similarity	0.6935	NPC215795
Remote Similarity	0.6932	NPC138842
Remote Similarity	0.6918	NPC215519
Remote Similarity	0.6914	NPC146373
Remote Similarity	0.6914	NPC245244
Remote Similarity	0.6914	NPC24678
Remote Similarity	0.6914	NPC166424
Remote Similarity	0.6914	NPC105818
Remote Similarity	0.6909	NPC22079
Remote Similarity	0.6905	NPC218268
Remote Similarity	0.6898	NPC16659
Remote Similarity	0.6882	NPC68354
Remote Similarity	0.6879	NPC148140
Remote Similarity	0.6878	NPC108011
Remote Similarity	0.6871	NPC250361
Remote Similarity	0.6867	NPC82295
Remote Similarity	0.6867	NPC471322
Remote Similarity	0.6864	NPC150259
Remote Similarity	0.6862	NPC477891
Remote Similarity	0.6848	NPC476686
Remote Similarity	0.6848	NPC476688
Remote Similarity	0.6848	NPC105758
Remote Similarity	0.6845	NPC265710
Remote Similarity	0.6842	NPC230002
Remote Similarity	0.6836	NPC73952
Remote Similarity	0.6836	NPC469786
Remote Similarity	0.6836	NPC469765
Remote Similarity	0.6836	NPC25008
Remote Similarity	0.6836	NPC259644
Remote Similarity	0.6836	NPC469763
Remote Similarity	0.6836	NPC469760
Remote Similarity	0.6832	NPC116555
Remote Similarity	0.6831	NPC63751
Remote Similarity	0.6831	NPC278874
Remote Similarity	0.6828	NPC474958
Remote Similarity	0.6816	NPC236711
Remote Similarity	0.6812	NPC267811
Remote Similarity	0.68	NPC470111
Remote Similarity	0.68	NPC471957
Remote Similarity	0.6798	NPC212376
Remote Similarity	0.6798	NPC80597
Remote Similarity	0.6798	NPC75540
Remote Similarity	0.6798	NPC211572
Remote Similarity	0.6798	NPC70922
Remote Similarity	0.6793	NPC474897
Remote Similarity	0.6789	NPC467063
Remote Similarity	0.6788	NPC95783
Remote Similarity	0.6784	NPC104483
Remote Similarity	0.6782	NPC159856
Remote Similarity	0.6778	NPC6436
Remote Similarity	0.6774	NPC471579
Remote Similarity	0.6772	NPC144114
Remote Similarity	0.6748	NPC27740
Remote Similarity	0.6742	NPC200214
Remote Similarity	0.6739	NPC201700
Remote Similarity	0.6721	NPC280864
Remote Similarity	0.6721	NPC17751
Remote Similarity	0.672	NPC477611
Remote Similarity	0.672	NPC300688
Remote Similarity	0.6719	NPC17273
Remote Similarity	0.6719	NPC135601
Remote Similarity	0.6719	NPC141612
Remote Similarity	0.6718	NPC316359
Remote Similarity	0.6718	NPC315617
Remote Similarity	0.6717	NPC34837
Remote Similarity	0.6702	NPC59269
Remote Similarity	0.6702	NPC473380
Remote Similarity	0.6702	NPC151939
Remote Similarity	0.6702	NPC21429
Remote Similarity	0.6702	NPC237188
Remote Similarity	0.6702	NPC240088
Remote Similarity	0.6687	NPC143603
Remote Similarity	0.6687	NPC91958
Remote Similarity	0.6686	NPC470440
Remote Similarity	0.6685	NPC49954
Remote Similarity	0.6685	NPC474561
Remote Similarity	0.6685	NPC470823
Remote Similarity	0.6667	NPC194640
Remote Similarity	0.6667	NPC469785
Remote Similarity	0.6667	NPC82331
Remote Similarity	0.6649	NPC103119
Remote Similarity	0.6648	NPC141926
Remote Similarity	0.6633	NPC314058
Remote Similarity	0.6633	NPC316018
Remote Similarity	0.663	NPC469762
Remote Similarity	0.6626	NPC41174
Remote Similarity	0.6618	NPC471603
Remote Similarity	0.6615	NPC231536
Remote Similarity	0.6614	NPC157583
Remote Similarity	0.6612	NPC282231
Remote Similarity	0.6612	NPC224632

Drug Structure

NPD3799 OpenBabel08211704332D 24 27 0 0 1 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 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 0.8660 3.5000 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 1.7321 2.0000 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 4.3301 -1.5000 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 4.3301 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 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 1 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 3.4641 0.0000 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 0.8660 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 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 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 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 15 2 0 0 0 0 7 17 2 0 0 0 0 8 18 2 0 0 0 0 9 19 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 1 1 1 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB017036
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	299.14
ALogP	-0.4195
MLogP	3.33
XLogP	7.201
HDA	3
HBD	1
Rotatable Bonds	4
TPSA	37.81
RO5 Violation	1