NPASS drugs

Drug Information

Drug ID:	NPD4512
Drug Name:	Abt-102
Molecular Formula:	C21H24N4O
Canonical SMILES:	OC(=N[C@@H]1CCc2c1ccc(c2)C(C)(C)C)Nc1cccc2c1cn[nH]2
Standard InCHI:	InChI=1S/C21H24N4O/c1-21(2,3)14-8-9-15-13(11-14)7-10-18(15)24-20(26)23-17-5-4-6-19-16(17)12-22-25-19/h4-6,8-9,11-12,18H,7,10H2,1-3H3,(H,22,25)(H2,23,24,26)/t18-/m1/s1
Standard InCHIKey:	TYOYXJNGINZFET-GOSISDBHSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4512

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	621
0.1-0.2	4676
0.2-0.3	16810
0.3-0.4	5405
0.4-0.5	1883
0.5-0.6	1165
0.6-0.7	327
0.7-0.8	3
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	0.7072	NPC41257
Intermediate Similarity	0.7059	NPC471579
Intermediate Similarity	0.7017	NPC286427
Remote Similarity	0.694	NPC215584
Remote Similarity	0.694	NPC44773
Remote Similarity	0.6898	NPC194411
Remote Similarity	0.6893	NPC314372
Remote Similarity	0.6885	NPC92796
Remote Similarity	0.6885	NPC56765
Remote Similarity	0.6885	NPC135141
Remote Similarity	0.6885	NPC318065
Remote Similarity	0.6885	NPC206819
Remote Similarity	0.6882	NPC49217
Remote Similarity	0.6875	NPC190296
Remote Similarity	0.685	NPC229332
Remote Similarity	0.6845	NPC201700
Remote Similarity	0.6833	NPC24678
Remote Similarity	0.6833	NPC105818
Remote Similarity	0.6833	NPC33421
Remote Similarity	0.6833	NPC53947
Remote Similarity	0.6813	NPC38736
Remote Similarity	0.6789	NPC275305
Remote Similarity	0.6789	NPC37423
Remote Similarity	0.6786	NPC317030
Remote Similarity	0.6784	NPC475450
Remote Similarity	0.6778	NPC37548
Remote Similarity	0.6778	NPC187951
Remote Similarity	0.6774	NPC472587
Remote Similarity	0.6774	NPC90723
Remote Similarity	0.6771	NPC176199
Remote Similarity	0.6771	NPC215795
Remote Similarity	0.6761	NPC469767
Remote Similarity	0.6761	NPC469783
Remote Similarity	0.6761	NPC469779
Remote Similarity	0.6761	NPC469761
Remote Similarity	0.6761	NPC469780
Remote Similarity	0.6761	NPC469784
Remote Similarity	0.6761	NPC469768
Remote Similarity	0.676	NPC143872
Remote Similarity	0.676	NPC288838
Remote Similarity	0.6758	NPC259644
Remote Similarity	0.6758	NPC469765
Remote Similarity	0.6758	NPC469763
Remote Similarity	0.6758	NPC469760
Remote Similarity	0.6758	NPC25008
Remote Similarity	0.6758	NPC469786
Remote Similarity	0.6758	NPC73952
Remote Similarity	0.6723	NPC469766
Remote Similarity	0.6722	NPC471957
Remote Similarity	0.6721	NPC212376
Remote Similarity	0.6721	NPC75540
Remote Similarity	0.6721	NPC211572
Remote Similarity	0.6721	NPC80597
Remote Similarity	0.6721	NPC70922
Remote Similarity	0.672	NPC470203
Remote Similarity	0.6719	NPC68354
Remote Similarity	0.6719	NPC151939
Remote Similarity	0.6705	NPC110126
Remote Similarity	0.6705	NPC73767
Remote Similarity	0.6705	NPC312092
Remote Similarity	0.6704	NPC159856
Remote Similarity	0.6701	NPC204565
Remote Similarity	0.6686	NPC84911
Remote Similarity	0.6686	NPC105127
Remote Similarity	0.6685	NPC184476
Remote Similarity	0.6685	NPC124005
Remote Similarity	0.6667	NPC473587
Remote Similarity	0.6667	NPC63751
Remote Similarity	0.6667	NPC173028
Remote Similarity	0.6667	NPC65215
Remote Similarity	0.6667	NPC470204
Remote Similarity	0.6649	NPC300688
Remote Similarity	0.6649	NPC97525
Remote Similarity	0.6648	NPC242556
Remote Similarity	0.6632	NPC59269
Remote Similarity	0.6632	NPC280548
Remote Similarity	0.6631	NPC16667
Remote Similarity	0.663	NPC470507
Remote Similarity	0.663	NPC477134
Remote Similarity	0.6629	NPC96102
Remote Similarity	0.6629	NPC29886
Remote Similarity	0.6629	NPC261195
Remote Similarity	0.6628	NPC475428
Remote Similarity	0.6615	NPC233936
Remote Similarity	0.6614	NPC160105
Remote Similarity	0.6614	NPC474561
Remote Similarity	0.6614	NPC49954
Remote Similarity	0.6611	NPC204141
Remote Similarity	0.6608	NPC473762
Remote Similarity	0.6598	NPC213468
Remote Similarity	0.6596	NPC317105
Remote Similarity	0.6596	NPC194640
Remote Similarity	0.6595	NPC285469
Remote Similarity	0.6595	NPC51054
Remote Similarity	0.6595	NPC469785
Remote Similarity	0.659	NPC179365
Remote Similarity	0.6573	NPC2949
Remote Similarity	0.6566	NPC474707
Remote Similarity	0.6564	NPC16659
Remote Similarity	0.6559	NPC469762
Remote Similarity	0.6559	NPC216643
Remote Similarity	0.6552	NPC473930
Remote Similarity	0.6543	NPC282231
Remote Similarity	0.6541	NPC207726
Remote Similarity	0.6538	NPC201380
Remote Similarity	0.6538	NPC179787
Remote Similarity	0.6536	NPC63157
Remote Similarity	0.6536	NPC473868
Remote Similarity	0.6535	NPC474177
Remote Similarity	0.6532	NPC22079
Remote Similarity	0.6522	NPC216713
Remote Similarity	0.6515	NPC15102
Remote Similarity	0.6513	NPC265710
Remote Similarity	0.6508	NPC311276
Remote Similarity	0.6503	NPC321911
Remote Similarity	0.6502	NPC133366
Remote Similarity	0.6497	NPC125746
Remote Similarity	0.6491	NPC250361
Remote Similarity	0.6489	NPC279918
Remote Similarity	0.6489	NPC122141
Remote Similarity	0.6486	NPC325903
Remote Similarity	0.6486	NPC200214
Remote Similarity	0.6484	NPC129042
Remote Similarity	0.6484	NPC63545
Remote Similarity	0.648	NPC279081
Remote Similarity	0.648	NPC198339
Remote Similarity	0.648	NPC59084
Remote Similarity	0.6477	NPC314603
Remote Similarity	0.6468	NPC95783
Remote Similarity	0.6448	NPC21605
Remote Similarity	0.6448	NPC469811
Remote Similarity	0.6447	NPC302191
Remote Similarity	0.6445	NPC314957
Remote Similarity	0.6441	NPC325252
Remote Similarity	0.6436	NPC67056
Remote Similarity	0.6432	NPC470233
Remote Similarity	0.6429	NPC86288
Remote Similarity	0.6425	NPC6982
Remote Similarity	0.6422	NPC195239
Remote Similarity	0.6422	NPC157828
Remote Similarity	0.6421	NPC40779
Remote Similarity	0.6414	NPC19679
Remote Similarity	0.641	NPC280852
Remote Similarity	0.6404	NPC47190
Remote Similarity	0.6402	NPC473320
Remote Similarity	0.64	NPC94752
Remote Similarity	0.64	NPC82295
Remote Similarity	0.6392	NPC477611
Remote Similarity	0.6392	NPC34508
Remote Similarity	0.639	NPC11445
Remote Similarity	0.6389	NPC115611
Remote Similarity	0.6389	NPC230002
Remote Similarity	0.6384	NPC198988
Remote Similarity	0.6383	NPC236711
Remote Similarity	0.6382	NPC165201
Remote Similarity	0.6378	NPC473380
Remote Similarity	0.6378	NPC240088
Remote Similarity	0.6368	NPC225018
Remote Similarity	0.6364	NPC471458
Remote Similarity	0.6354	NPC54988
Remote Similarity	0.635	NPC308931
Remote Similarity	0.635	NPC99939
Remote Similarity	0.635	NPC280290
Remote Similarity	0.6349	NPC221786
Remote Similarity	0.6349	NPC474880
Remote Similarity	0.6349	NPC475990
Remote Similarity	0.6348	NPC218268
Remote Similarity	0.6345	NPC6093
Remote Similarity	0.634	NPC201634
Remote Similarity	0.6337	NPC321708
Remote Similarity	0.6335	NPC271734
Remote Similarity	0.6333	NPC88097
Remote Similarity	0.6329	NPC265576
Remote Similarity	0.6327	NPC288785
Remote Similarity	0.6324	NPC316018
Remote Similarity	0.6324	NPC473342
Remote Similarity	0.6324	NPC315617
Remote Similarity	0.6324	NPC304187
Remote Similarity	0.6324	NPC314058
Remote Similarity	0.6324	NPC477166
Remote Similarity	0.6324	NPC477167
Remote Similarity	0.6324	NPC316359
Remote Similarity	0.6321	NPC154293
Remote Similarity	0.6318	NPC99428
Remote Similarity	0.6316	NPC131718
Remote Similarity	0.6316	NPC229173
Remote Similarity	0.6313	NPC150259
Remote Similarity	0.6313	NPC314919
Remote Similarity	0.6313	NPC314102
Remote Similarity	0.6313	NPC251722
Remote Similarity	0.631	NPC138842
Remote Similarity	0.6308	NPC313791
Remote Similarity	0.6302	NPC17751
Remote Similarity	0.6302	NPC280864
Remote Similarity	0.6302	NPC470508
Remote Similarity	0.63	NPC472294
Remote Similarity	0.6298	NPC284635
Remote Similarity	0.6296	NPC129721
Remote Similarity	0.6296	NPC316910
Remote Similarity	0.6296	NPC299594

Drug Structure

NPD4512 OpenBabel08211705262D 29 32 0 0 1 0 0 0 0 0999 V2000 9.0628 1.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0628 1.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4289 -0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6229 -2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8308 0.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9648 -0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6283 -2.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6968 -1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8308 -1.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6968 -0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9648 -1.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2216 -1.7827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 -2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5628 0.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 -2.1100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 -1.5748 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 3.8833 -3.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9271 -2.8532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -4.0121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 17 1 0 0 0 0 6 19 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 22 2 0 0 0 0 13 15 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 1 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 3 0 0 0 20 26 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000027
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11256560
ChEBI
CAS Number

Drug Properties

Molecular Weight	348.20
ALogP	0.6732
MLogP	3.22
XLogP	6.816
HDA	5
HBD	3
Rotatable Bonds	8
TPSA	73.3
RO5 Violation	1