NPASS drugs

Drug Information

Drug ID:	NPD1427
Drug Name:
Molecular Formula:	C14H22N4O2
Canonical SMILES:	OC(CN1CCCCC1)CONC(=N)c1cccnc1
Standard InCHI:	InChI=1S/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17)
Standard InCHIKey:	MVLOQULXIYSERZ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1427

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	213
0.1-0.2	5036
0.2-0.3	15707
0.3-0.4	5905
0.4-0.5	2188
0.5-0.6	1394
0.6-0.7	394
0.7-0.8	53
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	0.7848	NPC71079
Intermediate Similarity	0.7799	NPC474217
Intermediate Similarity	0.775	NPC85918
Intermediate Similarity	0.7708	NPC89490
Intermediate Similarity	0.7702	NPC278366
Intermediate Similarity	0.7702	NPC127730
Intermediate Similarity	0.7671	NPC471322
Intermediate Similarity	0.7658	NPC138018
Intermediate Similarity	0.7655	NPC475105
Intermediate Similarity	0.7655	NPC329896
Intermediate Similarity	0.7655	NPC475090
Intermediate Similarity	0.7606	NPC290094
Intermediate Similarity	0.7517	NPC471311
Intermediate Similarity	0.7517	NPC471313
Intermediate Similarity	0.75	NPC245244
Intermediate Similarity	0.75	NPC146373
Intermediate Similarity	0.75	NPC166424
Intermediate Similarity	0.7448	NPC169625
Intermediate Similarity	0.7448	NPC202957
Intermediate Similarity	0.7432	NPC256893
Intermediate Similarity	0.7432	NPC101165
Intermediate Similarity	0.7431	NPC476322
Intermediate Similarity	0.7397	NPC306397
Intermediate Similarity	0.7397	NPC165370
Intermediate Similarity	0.7333	NPC76540
Intermediate Similarity	0.7333	NPC319456
Intermediate Similarity	0.7305	NPC240136
Intermediate Similarity	0.7305	NPC297486
Intermediate Similarity	0.7305	NPC471402
Intermediate Similarity	0.7299	NPC27802
Intermediate Similarity	0.7279	NPC212125
Intermediate Similarity	0.7256	NPC78375
Intermediate Similarity	0.7256	NPC476446
Intermediate Similarity	0.7256	NPC469813
Intermediate Similarity	0.7237	NPC29702
Intermediate Similarity	0.7222	NPC48564
Intermediate Similarity	0.7222	NPC265605
Intermediate Similarity	0.7222	NPC182570
Intermediate Similarity	0.72	NPC324611
Intermediate Similarity	0.7192	NPC27740
Intermediate Similarity	0.7181	NPC476131
Intermediate Similarity	0.7172	NPC329825
Intermediate Similarity	0.7134	NPC471323
Intermediate Similarity	0.7133	NPC91958
Intermediate Similarity	0.7133	NPC69914
Intermediate Similarity	0.7117	NPC213914
Intermediate Similarity	0.7099	NPC209362
Intermediate Similarity	0.7078	NPC471312
Intermediate Similarity	0.7071	NPC235843
Intermediate Similarity	0.7042	NPC84268
Intermediate Similarity	0.702	NPC315320
Intermediate Similarity	0.7015	NPC83987
Intermediate Similarity	0.7014	NPC143603
Remote Similarity	0.6994	NPC263455
Remote Similarity	0.698	NPC135488
Remote Similarity	0.6919	NPC150048
Remote Similarity	0.6919	NPC203754
Remote Similarity	0.6908	NPC282398
Remote Similarity	0.6905	NPC471178
Remote Similarity	0.6887	NPC471589
Remote Similarity	0.6886	NPC471177
Remote Similarity	0.6886	NPC59779
Remote Similarity	0.6886	NPC124542
Remote Similarity	0.6859	NPC65408
Remote Similarity	0.6845	NPC40779
Remote Similarity	0.6818	NPC325093
Remote Similarity	0.6818	NPC322488
Remote Similarity	0.679	NPC477974
Remote Similarity	0.6786	NPC225018
Remote Similarity	0.6779	NPC46358
Remote Similarity	0.6744	NPC470498
Remote Similarity	0.6742	NPC318020
Remote Similarity	0.6723	NPC327373
Remote Similarity	0.6721	NPC20593
Remote Similarity	0.6714	NPC231655
Remote Similarity	0.671	NPC330326
Remote Similarity	0.6707	NPC469762
Remote Similarity	0.6706	NPC477975
Remote Similarity	0.6705	NPC317010
Remote Similarity	0.6688	NPC328029
Remote Similarity	0.6687	NPC470111
Remote Similarity	0.6687	NPC105811
Remote Similarity	0.6667	NPC467188
Remote Similarity	0.6667	NPC314372
Remote Similarity	0.6667	NPC328798
Remote Similarity	0.6648	NPC62510
Remote Similarity	0.6648	NPC133261
Remote Similarity	0.6647	NPC89562
Remote Similarity	0.6647	NPC311276
Remote Similarity	0.6647	NPC469785
Remote Similarity	0.6646	NPC314102
Remote Similarity	0.6646	NPC251722
Remote Similarity	0.6646	NPC190296
Remote Similarity	0.663	NPC182814
Remote Similarity	0.6629	NPC322043
Remote Similarity	0.6627	NPC312860
Remote Similarity	0.6608	NPC41333
Remote Similarity	0.6591	NPC68354
Remote Similarity	0.6578	NPC474767
Remote Similarity	0.657	NPC49217
Remote Similarity	0.657	NPC54988
Remote Similarity	0.6566	NPC470233
Remote Similarity	0.6566	NPC70406
Remote Similarity	0.6564	NPC285731
Remote Similarity	0.6564	NPC159856
Remote Similarity	0.6562	NPC32002
Remote Similarity	0.6562	NPC315348
Remote Similarity	0.6562	NPC316811
Remote Similarity	0.6557	NPC127647
Remote Similarity	0.655	NPC97367
Remote Similarity	0.6541	NPC114310
Remote Similarity	0.6538	NPC174421
Remote Similarity	0.6529	NPC324203
Remote Similarity	0.6529	NPC322976
Remote Similarity	0.6529	NPC63338
Remote Similarity	0.6527	NPC138842
Remote Similarity	0.6524	NPC143872
Remote Similarity	0.6522	NPC318935
Remote Similarity	0.651	NPC11863
Remote Similarity	0.6509	NPC129721
Remote Similarity	0.6509	NPC469897
Remote Similarity	0.6509	NPC212742
Remote Similarity	0.6506	NPC40070
Remote Similarity	0.6506	NPC105818
Remote Similarity	0.6506	NPC24678
Remote Similarity	0.65	NPC104049
Remote Similarity	0.6494	NPC116961
Remote Similarity	0.649	NPC56856
Remote Similarity	0.6484	NPC325775
Remote Similarity	0.648	NPC233936
Remote Similarity	0.6477	NPC37423
Remote Similarity	0.6477	NPC317054
Remote Similarity	0.6477	NPC275305
Remote Similarity	0.6471	NPC151489
Remote Similarity	0.6467	NPC117244
Remote Similarity	0.6467	NPC473763
Remote Similarity	0.6463	NPC167400
Remote Similarity	0.6463	NPC86288
Remote Similarity	0.646	NPC110126
Remote Similarity	0.646	NPC73767
Remote Similarity	0.6455	NPC470497
Remote Similarity	0.6453	NPC162268
Remote Similarity	0.6453	NPC473057
Remote Similarity	0.645	NPC51054
Remote Similarity	0.6444	NPC48938
Remote Similarity	0.6438	NPC473901
Remote Similarity	0.6438	NPC472288
Remote Similarity	0.6438	NPC105127
Remote Similarity	0.6433	NPC279918
Remote Similarity	0.6433	NPC470204
Remote Similarity	0.6429	NPC469763
Remote Similarity	0.6429	NPC469786
Remote Similarity	0.6429	NPC251391
Remote Similarity	0.6429	NPC73952
Remote Similarity	0.6429	NPC107287
Remote Similarity	0.6429	NPC25008
Remote Similarity	0.6429	NPC259644
Remote Similarity	0.6429	NPC469765
Remote Similarity	0.6429	NPC469760
Remote Similarity	0.6425	NPC314491
Remote Similarity	0.6424	NPC220523
Remote Similarity	0.642	NPC313730
Remote Similarity	0.6413	NPC95783
Remote Similarity	0.6409	NPC284559
Remote Similarity	0.6409	NPC207851
Remote Similarity	0.6407	NPC313889
Remote Similarity	0.6404	NPC326575
Remote Similarity	0.6402	NPC159630
Remote Similarity	0.6402	NPC230085
Remote Similarity	0.6395	NPC470203
Remote Similarity	0.6395	NPC282231
Remote Similarity	0.6395	NPC48192
Remote Similarity	0.6391	NPC70922
Remote Similarity	0.6391	NPC75540
Remote Similarity	0.6391	NPC211572
Remote Similarity	0.6391	NPC229055
Remote Similarity	0.6391	NPC80597
Remote Similarity	0.6391	NPC212376
Remote Similarity	0.6391	NPC63562
Remote Similarity	0.6386	NPC471957
Remote Similarity	0.6384	NPC469938
Remote Similarity	0.638	NPC476454
Remote Similarity	0.6379	NPC160105
Remote Similarity	0.6379	NPC98187
Remote Similarity	0.6379	NPC474561
Remote Similarity	0.6379	NPC168702
Remote Similarity	0.6379	NPC49954
Remote Similarity	0.6379	NPC125659
Remote Similarity	0.6375	NPC96102
Remote Similarity	0.6374	NPC84508
Remote Similarity	0.6374	NPC92796
Remote Similarity	0.6374	NPC163421
Remote Similarity	0.6374	NPC135141
Remote Similarity	0.6374	NPC188387
Remote Similarity	0.6374	NPC230869
Remote Similarity	0.6369	NPC176199
Remote Similarity	0.6369	NPC215795
Remote Similarity	0.6358	NPC478184
Remote Similarity	0.6358	NPC102423
Remote Similarity	0.6354	NPC472110

Drug Structure

NPD1427 OpenBabel08211700192D 23 24 0 0 1 0 0 0 0 0999 V2000 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 5.1962 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 1.7321 -1.0000 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 5.1962 -0.0000 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 0.0000 -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 2.5981 -1.5000 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 3.4641 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 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 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 N 0 0 0 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 2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 12 1 0 0 0 0 6 16 2 0 0 0 0 7 18 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002836
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9884807
ChEBI
CAS Number

Drug Properties

Molecular Weight	278.17
ALogP	-1.9458
MLogP	2.34
XLogP	1.403
HDA	4
HBD	3
Rotatable Bonds	8
TPSA	81.47
RO5 Violation	0