NPASS drugs

Drug Information

Drug ID:	NPD3613
Drug Name:	KW-5092
Molecular Formula:	C19H26N6O
Canonical SMILES:	N#CC(=C1NCCN1CCNCc1ccc(o1)CN1CCCCC1)C#N
Standard InCHI:	InChI=1S/C19H26N6O/c20-12-16(13-21)19-23-7-11-25(19)10-6-22-14-17-4-5-18(26-17)15-24-8-2-1-3-9-24/h4-5,22-23H,1-3,6-11,14-15H2
Standard InCHIKey:	OKPXRTAMAGECKK-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3613

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	266
0.1-0.2	3436
0.2-0.3	9093
0.3-0.4	5494
0.4-0.5	11364
0.5-0.6	1215
0.6-0.7	20
0.7-0.8	2
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	0.7799	NPC320751
Intermediate Similarity	0.7	NPC325857
Remote Similarity	0.6933	NPC471646
Remote Similarity	0.6933	NPC471647
Remote Similarity	0.6706	NPC471649
Remote Similarity	0.6522	NPC235194
Remote Similarity	0.6425	NPC471648
Remote Similarity	0.6418	NPC50511
Remote Similarity	0.6404	NPC471651
Remote Similarity	0.6243	NPC471650
Remote Similarity	0.6237	NPC314659
Remote Similarity	0.6221	NPC214239
Remote Similarity	0.6205	NPC216149
Remote Similarity	0.6205	NPC208170
Remote Similarity	0.6183	NPC197335
Remote Similarity	0.6163	NPC223873
Remote Similarity	0.6159	NPC266425
Remote Similarity	0.6099	NPC233791
Remote Similarity	0.6077	NPC471652
Remote Similarity	0.6053	NPC87391
Remote Similarity	0.6	NPC470088
Remote Similarity	0.6	NPC128683
Remote Similarity	0.5978	NPC476443
Remote Similarity	0.5978	NPC133817
Remote Similarity	0.5917	NPC238412
Remote Similarity	0.5879	NPC472923
Remote Similarity	0.587	NPC66490
Remote Similarity	0.585	NPC156768
Remote Similarity	0.5847	NPC254700
Remote Similarity	0.5842	NPC121400
Remote Similarity	0.5833	NPC478075
Remote Similarity	0.5833	NPC205523
Remote Similarity	0.5829	NPC100863
Remote Similarity	0.5817	NPC95977
Remote Similarity	0.5814	NPC473444
Remote Similarity	0.5814	NPC26589
Remote Similarity	0.5805	NPC285192
Remote Similarity	0.5802	NPC217277
Remote Similarity	0.5799	NPC209195
Remote Similarity	0.5799	NPC13826
Remote Similarity	0.5793	NPC146316
Remote Similarity	0.5789	NPC471653
Remote Similarity	0.5784	NPC129486
Remote Similarity	0.5778	NPC470708
Remote Similarity	0.5775	NPC86469
Remote Similarity	0.5771	NPC189908
Remote Similarity	0.5769	NPC292036
Remote Similarity	0.5767	NPC122886
Remote Similarity	0.5767	NPC4669
Remote Similarity	0.5765	NPC307682
Remote Similarity	0.5762	NPC42471
Remote Similarity	0.5759	NPC270301
Remote Similarity	0.5759	NPC312525
Remote Similarity	0.5759	NPC217180
Remote Similarity	0.5755	NPC219397
Remote Similarity	0.5754	NPC119669
Remote Similarity	0.5751	NPC299806
Remote Similarity	0.575	NPC112937
Remote Similarity	0.574	NPC274441
Remote Similarity	0.5737	NPC308267
Remote Similarity	0.5731	NPC319645
Remote Similarity	0.5731	NPC476475
Remote Similarity	0.5723	NPC187547
Remote Similarity	0.5723	NPC21831
Remote Similarity	0.5714	NPC313918
Remote Similarity	0.5714	NPC50562
Remote Similarity	0.5714	NPC45389
Remote Similarity	0.5707	NPC70092
Remote Similarity	0.5706	NPC324081
Remote Similarity	0.5698	NPC13397
Remote Similarity	0.5698	NPC223125
Remote Similarity	0.5691	NPC475532
Remote Similarity	0.5691	NPC73280
Remote Similarity	0.5687	NPC67658
Remote Similarity	0.5682	NPC17760
Remote Similarity	0.5682	NPC469978
Remote Similarity	0.5677	NPC327005
Remote Similarity	0.5676	NPC153631
Remote Similarity	0.5667	NPC474852
Remote Similarity	0.5661	NPC17698
Remote Similarity	0.5661	NPC176304
Remote Similarity	0.5661	NPC165285
Remote Similarity	0.5661	NPC473245
Remote Similarity	0.5661	NPC70840
Remote Similarity	0.5658	NPC298087
Remote Similarity	0.5655	NPC477645
Remote Similarity	0.5652	NPC257763
Remote Similarity	0.565	NPC125924
Remote Similarity	0.564	NPC471316
Remote Similarity	0.5638	NPC284842
Remote Similarity	0.5635	NPC223124
Remote Similarity	0.5635	NPC174629
Remote Similarity	0.5633	NPC11821
Remote Similarity	0.5632	NPC204546
Remote Similarity	0.5632	NPC67978
Remote Similarity	0.5632	NPC303581
Remote Similarity	0.5629	NPC471321
Remote Similarity	0.5629	NPC471306
Remote Similarity	0.5622	NPC158900
Remote Similarity	0.5621	NPC208022
Remote Similarity	0.5619	NPC289167
Remote Similarity	0.5619	NPC76433
Remote Similarity	0.5619	NPC186957
Remote Similarity	0.5615	NPC2770
Remote Similarity	0.5615	NPC39103
Remote Similarity	0.561	NPC41216
Remote Similarity	0.5607	NPC160747
Remote Similarity	0.5607	NPC168209
Remote Similarity	0.5606	NPC22476
Remote Similarity	0.5604	NPC315257
Remote Similarity	0.56	NPC217226

Drug Structure

NPD3613 OpenBabel08211703112D 28 30 0 0 0 0 0 0 0 0999 V2000 7.2749 0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2749 0.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7749 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2361 3.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1871 3.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 0.1810 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 5.7749 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2749 1.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 -2.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7749 2.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2361 2.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 2.8511 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 0.6000 -3.5768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 -0.7743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5316 0.7688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2749 1.9851 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 4.1871 2.0421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 0.3621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -2.2601 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 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 20 3 0 0 0 0 13 16 1 0 0 0 0 13 21 3 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 24 1 0 0 0 0 16 19 2 0 0 0 0 17 26 1 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006016
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	354.22
ALogP	-1.3888
MLogP	2.78
XLogP	1.574
HDA	6
HBD	2
Rotatable Bonds	7
TPSA	91.26
RO5 Violation	0