NPASS drugs

Drug Information

Drug ID:	NPD3507
Drug Name:	coluracetam
Molecular Formula:	C19H23N3O3
Canonical SMILES:	OC(=Nc1c2CCCCc2nc2c1c(C)c(o2)C)CN1CCCC1=O
Standard InCHI:	InChI=1S/C19H23N3O3/c1-11-12(2)25-19-17(11)18(13-6-3-4-7-14(13)20-19)21-15(23)10-22-9-5-8-16(22)24/h3-10H2,1-2H3,(H,20,21,23)
Standard InCHIKey:	PSPGQHXMUKWNDI-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3507

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	332
0.1-0.2	2103
0.2-0.3	10030
0.3-0.4	5666
0.4-0.5	9539
0.5-0.6	2240
0.6-0.7	943
0.7-0.8	37
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	0.7608	NPC269367
Intermediate Similarity	0.7591	NPC196718
Intermediate Similarity	0.7534	NPC194740
Intermediate Similarity	0.7511	NPC102593
Intermediate Similarity	0.7489	NPC244543
Intermediate Similarity	0.7465	NPC16066
Intermediate Similarity	0.7442	NPC131885
Intermediate Similarity	0.7431	NPC205372
Intermediate Similarity	0.7361	NPC303658
Intermediate Similarity	0.7327	NPC298436
Intermediate Similarity	0.7318	NPC97746
Intermediate Similarity	0.7273	NPC161801
Intermediate Similarity	0.7252	NPC478078
Intermediate Similarity	0.7244	NPC329631
Intermediate Similarity	0.7235	NPC305984
Intermediate Similarity	0.7222	NPC67659
Intermediate Similarity	0.722	NPC471762
Intermediate Similarity	0.7215	NPC323969
Intermediate Similarity	0.7209	NPC472098
Intermediate Similarity	0.7175	NPC157931
Intermediate Similarity	0.7175	NPC140296
Intermediate Similarity	0.7169	NPC288987
Intermediate Similarity	0.7157	NPC45389
Intermediate Similarity	0.7156	NPC41216
Intermediate Similarity	0.7143	NPC75179
Intermediate Similarity	0.713	NPC264176
Intermediate Similarity	0.7081	NPC112937
Intermediate Similarity	0.7074	NPC184680
Intermediate Similarity	0.7067	NPC66777
Intermediate Similarity	0.7043	NPC470785
Intermediate Similarity	0.7043	NPC470784
Intermediate Similarity	0.7043	NPC474183
Intermediate Similarity	0.7029	NPC258048
Intermediate Similarity	0.7028	NPC295898
Intermediate Similarity	0.7022	NPC257851
Intermediate Similarity	0.7009	NPC58209
Intermediate Similarity	0.7004	NPC217176
Remote Similarity	0.6996	NPC188400
Remote Similarity	0.6992	NPC165964
Remote Similarity	0.6991	NPC311906
Remote Similarity	0.6987	NPC34770
Remote Similarity	0.6972	NPC38237
Remote Similarity	0.6971	NPC185197
Remote Similarity	0.697	NPC101350
Remote Similarity	0.697	NPC131486
Remote Similarity	0.6964	NPC122436
Remote Similarity	0.6959	NPC471304
Remote Similarity	0.6953	NPC166712
Remote Similarity	0.694	NPC168922
Remote Similarity	0.6937	NPC269270
Remote Similarity	0.6935	NPC191310
Remote Similarity	0.6933	NPC473449
Remote Similarity	0.693	NPC313280
Remote Similarity	0.6926	NPC235685
Remote Similarity	0.6923	NPC208364
Remote Similarity	0.6923	NPC160100
Remote Similarity	0.6917	NPC53534
Remote Similarity	0.6916	NPC317572
Remote Similarity	0.6906	NPC472099
Remote Similarity	0.6906	NPC128115
Remote Similarity	0.6906	NPC14686
Remote Similarity	0.69	NPC473186
Remote Similarity	0.6898	NPC270918
Remote Similarity	0.6894	NPC78609
Remote Similarity	0.6892	NPC473041
Remote Similarity	0.6892	NPC96321
Remote Similarity	0.6891	NPC133609
Remote Similarity	0.6889	NPC322482
Remote Similarity	0.6889	NPC314633
Remote Similarity	0.6878	NPC152768
Remote Similarity	0.6878	NPC63971
Remote Similarity	0.6878	NPC322064
Remote Similarity	0.6878	NPC91868
Remote Similarity	0.6878	NPC148183
Remote Similarity	0.6867	NPC475816
Remote Similarity	0.6862	NPC189079
Remote Similarity	0.6856	NPC260434
Remote Similarity	0.6849	NPC146418
Remote Similarity	0.6845	NPC194040
Remote Similarity	0.6844	NPC216612
Remote Similarity	0.684	NPC253675
Remote Similarity	0.684	NPC39370
Remote Similarity	0.6838	NPC148889
Remote Similarity	0.6838	NPC314222
Remote Similarity	0.6838	NPC196449
Remote Similarity	0.6835	NPC469589
Remote Similarity	0.6833	NPC477979
Remote Similarity	0.682	NPC67401
Remote Similarity	0.6818	NPC110182
Remote Similarity	0.6809	NPC72905
Remote Similarity	0.6807	NPC173250
Remote Similarity	0.6805	NPC303374
Remote Similarity	0.68	NPC60621
Remote Similarity	0.6793	NPC72715
Remote Similarity	0.6789	NPC287208
Remote Similarity	0.6787	NPC232225
Remote Similarity	0.6782	NPC84347
Remote Similarity	0.6781	NPC240384
Remote Similarity	0.6781	NPC477587
Remote Similarity	0.6781	NPC477589
Remote Similarity	0.6779	NPC221873
Remote Similarity	0.6778	NPC203373
Remote Similarity	0.6774	NPC277350
Remote Similarity	0.6773	NPC87413
Remote Similarity	0.6765	NPC1608
Remote Similarity	0.6759	NPC134848
Remote Similarity	0.6758	NPC174758
Remote Similarity	0.6758	NPC174672
Remote Similarity	0.6749	NPC283152
Remote Similarity	0.6743	NPC321428
Remote Similarity	0.6743	NPC53344
Remote Similarity	0.6743	NPC193238
Remote Similarity	0.6743	NPC249583
Remote Similarity	0.6743	NPC4687
Remote Similarity	0.6738	NPC477549
Remote Similarity	0.6738	NPC473187
Remote Similarity	0.6728	NPC132539
Remote Similarity	0.6728	NPC327592
Remote Similarity	0.6727	NPC309845
Remote Similarity	0.6727	NPC470020
Remote Similarity	0.6726	NPC198503
Remote Similarity	0.6724	NPC172222
Remote Similarity	0.6724	NPC141053
Remote Similarity	0.6723	NPC477586
Remote Similarity	0.6723	NPC41501
Remote Similarity	0.6723	NPC477590
Remote Similarity	0.6723	NPC477588
Remote Similarity	0.6723	NPC477585
Remote Similarity	0.6712	NPC471080
Remote Similarity	0.6712	NPC82548
Remote Similarity	0.6712	NPC469592
Remote Similarity	0.6708	NPC478083
Remote Similarity	0.6708	NPC13603
Remote Similarity	0.6697	NPC472286
Remote Similarity	0.6697	NPC300156
Remote Similarity	0.6697	NPC45190
Remote Similarity	0.6697	NPC472287
Remote Similarity	0.6697	NPC220337
Remote Similarity	0.6697	NPC317373
Remote Similarity	0.6696	NPC220851
Remote Similarity	0.6696	NPC246381
Remote Similarity	0.6681	NPC150239
Remote Similarity	0.6681	NPC276657
Remote Similarity	0.6681	NPC474192
Remote Similarity	0.6681	NPC49547
Remote Similarity	0.6681	NPC475720
Remote Similarity	0.668	NPC152620
Remote Similarity	0.668	NPC101312
Remote Similarity	0.6667	NPC53255
Remote Similarity	0.6667	NPC326930
Remote Similarity	0.6667	NPC85879
Remote Similarity	0.6667	NPC472116
Remote Similarity	0.6667	NPC475301
Remote Similarity	0.6667	NPC264285
Remote Similarity	0.6667	NPC474428
Remote Similarity	0.6653	NPC178858
Remote Similarity	0.6652	NPC74575
Remote Similarity	0.6652	NPC473105
Remote Similarity	0.6652	NPC280799
Remote Similarity	0.6652	NPC85702
Remote Similarity	0.6651	NPC79293
Remote Similarity	0.6651	NPC279401
Remote Similarity	0.6651	NPC206186
Remote Similarity	0.665	NPC270301
Remote Similarity	0.6639	NPC120513
Remote Similarity	0.6639	NPC142385
Remote Similarity	0.6638	NPC21638
Remote Similarity	0.6638	NPC472061
Remote Similarity	0.6637	NPC316181
Remote Similarity	0.6637	NPC324361
Remote Similarity	0.6637	NPC74562
Remote Similarity	0.6637	NPC151781
Remote Similarity	0.6635	NPC282103
Remote Similarity	0.6626	NPC329982
Remote Similarity	0.6622	NPC312645
Remote Similarity	0.6622	NPC187501
Remote Similarity	0.6621	NPC472111
Remote Similarity	0.6618	NPC288943
Remote Similarity	0.6612	NPC137353
Remote Similarity	0.6609	NPC470018
Remote Similarity	0.6608	NPC469439
Remote Similarity	0.6607	NPC237740
Remote Similarity	0.6606	NPC475774
Remote Similarity	0.6605	NPC100863
Remote Similarity	0.6605	NPC239954
Remote Similarity	0.6604	NPC56170
Remote Similarity	0.6603	NPC478077
Remote Similarity	0.6593	NPC184408
Remote Similarity	0.6593	NPC247803
Remote Similarity	0.6593	NPC469594
Remote Similarity	0.6592	NPC473493
Remote Similarity	0.6592	NPC308137
Remote Similarity	0.6592	NPC318299
Remote Similarity	0.6592	NPC310211
Remote Similarity	0.6591	NPC315545
Remote Similarity	0.6591	NPC314297
Remote Similarity	0.6591	NPC243850
Remote Similarity	0.659	NPC471944
Remote Similarity	0.6585	NPC211997
Remote Similarity	0.6583	NPC177404

Drug Structure

NPD3507 OpenBabel08211703112D 26 29 0 0 0 0 0 0 0 0999 V2000 2.0704 -1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1559 3.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6559 2.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1778 3.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.6691 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 4.2072 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9868 1.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 0.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 2.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1947 0.7842 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 5.0733 -0.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 3 0 0 0 15 23 1 0 0 0 0 16 22 1 0 0 0 0 16 24 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 23 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009980
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	341.17
ALogP	-0.4904
MLogP	2.89
XLogP	2.469
HDA	5
HBD	1
Rotatable Bonds	6
TPSA	78.93
RO5 Violation	0