NPASS drugs

Drug Information

Drug ID:	NPD1709
Drug Name:	Pa-799
Molecular Formula:	C15H19N7O3S
Canonical SMILES:	N=c1ncc(c[nH]1)c1nc(nc2c1CCN2S(=O)(=O)C)N1CCOCC1
Standard InCHI:	InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)
Standard InCHIKey:	JEGHXKRHKHPBJD-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1709

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	296
0.1-0.2	8146
0.2-0.3	17003
0.3-0.4	2774
0.4-0.5	1936
0.5-0.6	727
0.6-0.7	8
0.7-0.8	0
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
Remote Similarity	0.6474	NPC469975
Remote Similarity	0.64	NPC120070
Remote Similarity	0.6216	NPC317054
Remote Similarity	0.61	NPC469308
Remote Similarity	0.6099	NPC469813
Remote Similarity	0.6099	NPC78375
Remote Similarity	0.6099	NPC476446
Remote Similarity	0.6061	NPC208751
Remote Similarity	0.5949	NPC472289
Remote Similarity	0.5899	NPC282531
Remote Similarity	0.5892	NPC33382
Remote Similarity	0.5872	NPC125746
Remote Similarity	0.5869	NPC250178
Remote Similarity	0.586	NPC168702
Remote Similarity	0.586	NPC49217
Remote Similarity	0.586	NPC125659
Remote Similarity	0.586	NPC34300
Remote Similarity	0.5858	NPC101165
Remote Similarity	0.5856	NPC476219
Remote Similarity	0.5848	NPC296437
Remote Similarity	0.5843	NPC114209
Remote Similarity	0.5838	NPC8590
Remote Similarity	0.5838	NPC476433
Remote Similarity	0.5838	NPC476528
Remote Similarity	0.5826	NPC107160
Remote Similarity	0.5819	NPC204141
Remote Similarity	0.5814	NPC470266
Remote Similarity	0.5811	NPC158055
Remote Similarity	0.581	NPC314440
Remote Similarity	0.581	NPC118135
Remote Similarity	0.5805	NPC474986
Remote Similarity	0.5805	NPC476520
Remote Similarity	0.5805	NPC476522
Remote Similarity	0.5805	NPC476013
Remote Similarity	0.5798	NPC222174
Remote Similarity	0.5795	NPC476408
Remote Similarity	0.5787	NPC143872
Remote Similarity	0.5784	NPC225018
Remote Similarity	0.5771	NPC476521
Remote Similarity	0.5765	NPC471322
Remote Similarity	0.5762	NPC54981
Remote Similarity	0.5761	NPC300238
Remote Similarity	0.5751	NPC473585
Remote Similarity	0.5736	NPC313514
Remote Similarity	0.5731	NPC314646
Remote Similarity	0.573	NPC122141
Remote Similarity	0.573	NPC470204
Remote Similarity	0.5722	NPC41333
Remote Similarity	0.5706	NPC42483
Remote Similarity	0.5699	NPC470203
Remote Similarity	0.5698	NPC62151
Remote Similarity	0.5694	NPC71238
Remote Similarity	0.5683	NPC239737
Remote Similarity	0.5674	NPC244700
Remote Similarity	0.5668	NPC162268
Remote Similarity	0.5659	NPC472834
Remote Similarity	0.5635	NPC265111
Remote Similarity	0.5632	NPC216159
Remote Similarity	0.5629	NPC27740
Remote Similarity	0.5628	NPC472833
Remote Similarity	0.5622	NPC18308
Remote Similarity	0.5622	NPC469897
Remote Similarity	0.5622	NPC472832
Remote Similarity	0.5619	NPC265710
Remote Similarity	0.5617	NPC476566
Remote Similarity	0.5605	NPC160666
Remote Similarity	0.5602	NPC476688
Remote Similarity	0.5602	NPC476686
Remote Similarity	0.5602	NPC89562
Remote Similarity	0.5602	NPC105758

Drug Structure

NPD1709 OpenBabel08211701082D 28 31 0 0 0 0 0 0 0 0999 V2000 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 -3.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 -4.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 -4.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4503 -5.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4410 0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9762 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 -0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 -1.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1352 -0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 -2.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0862 0.0669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3920 0.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9272 -1.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 -2.1473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 -1.7872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 -3.4344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 -5.3907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8294 -0.6022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5999 1.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 25 1 0 0 0 0 7 25 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 24 26 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015134
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	49784945
ChEBI
CAS Number

Drug Properties

Molecular Weight	377.13
ALogP	-1.5489
MLogP	1.9
XLogP	-0.186
HDA	10
HBD	2
Rotatable Bonds	4
TPSA	132.25
RO5 Violation	0