NPASS drugs

Drug Information

Drug ID:	NPD1045
Drug Name:	NS-257
Molecular Formula:	C13H16N4O4S
Canonical SMILES:	ONC1=c2cc(c3c(c2=NC1=O)CN(C3)C)S(=O)(=O)N(C)C
Standard InCHI:	InChI=1S/C13H16N4O4S/c1-16(2)22(20,21)10-4-7-11(14-13(18)12(7)15-19)9-6-17(3)5-8(9)10/h4,19H,5-6H2,1-3H3,(H,14,15,18)
Standard InCHIKey:	LZQLUKKJCZWVTI-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1045

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	145
0.1-0.2	2469
0.2-0.3	13089
0.3-0.4	10996
0.4-0.5	3550
0.5-0.6	636
0.6-0.7	5
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	0.6733	NPC32858
Remote Similarity	0.6733	NPC194857
Remote Similarity	0.65	NPC181390
Remote Similarity	0.6069	NPC476048
Remote Similarity	0.6059	NPC469897
Remote Similarity	0.5931	NPC475013
Remote Similarity	0.5912	NPC472258
Remote Similarity	0.5906	NPC31651
Remote Similarity	0.5879	NPC470822
Remote Similarity	0.5879	NPC136002
Remote Similarity	0.5867	NPC264580
Remote Similarity	0.586	NPC187231
Remote Similarity	0.5845	NPC143516
Remote Similarity	0.5839	NPC317400
Remote Similarity	0.5833	NPC478079
Remote Similarity	0.5818	NPC478040
Remote Similarity	0.5804	NPC474973
Remote Similarity	0.5804	NPC130898
Remote Similarity	0.5804	NPC474804
Remote Similarity	0.5804	NPC471447
Remote Similarity	0.5802	NPC89489
Remote Similarity	0.5796	NPC328590
Remote Similarity	0.5793	NPC471574
Remote Similarity	0.5793	NPC468984
Remote Similarity	0.5789	NPC476990
Remote Similarity	0.5789	NPC200964
Remote Similarity	0.5775	NPC275467
Remote Similarity	0.5764	NPC55529
Remote Similarity	0.5759	NPC300315
Remote Similarity	0.5752	NPC202521
Remote Similarity	0.5742	NPC22746
Remote Similarity	0.5735	NPC473661
Remote Similarity	0.5733	NPC239357
Remote Similarity	0.5732	NPC130251
Remote Similarity	0.5732	NPC476950
Remote Similarity	0.5724	NPC473676
Remote Similarity	0.5723	NPC277157
Remote Similarity	0.5714	NPC252878
Remote Similarity	0.5714	NPC470440
Remote Similarity	0.5698	NPC281094
Remote Similarity	0.5697	NPC301760
Remote Similarity	0.5695	NPC192209
Remote Similarity	0.5687	NPC40364
Remote Similarity	0.5687	NPC53044
Remote Similarity	0.568	NPC13470
Remote Similarity	0.5677	NPC46427
Remote Similarity	0.5677	NPC6975
Remote Similarity	0.5664	NPC469974
Remote Similarity	0.5663	NPC238499
Remote Similarity	0.5638	NPC187036
Remote Similarity	0.5638	NPC296163
Remote Similarity	0.5634	NPC329375
Remote Similarity	0.5629	NPC285926
Remote Similarity	0.5629	NPC315276
Remote Similarity	0.5629	NPC470544
Remote Similarity	0.5629	NPC469537
Remote Similarity	0.5629	NPC322878
Remote Similarity	0.5629	NPC14672
Remote Similarity	0.5617	NPC141050
Remote Similarity	0.5602	NPC471164

Drug Structure

NPD1045 OpenBabel08201723592D 24 26 0 0 0 0 0 0 0 0999 V2000 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 2.0000 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 1.8171 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 2.8090 0.0000 C 0 0 0 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 0.8660 1.5000 0.0000 C 0 0 0 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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 -1.2024 4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 3.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 2.9612 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 2.4049 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 4.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 3.7044 0.0000 O 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 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 2.0102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2346 3.4965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 22 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 16 22 1 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 21 22 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004606
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	324.09
ALogP	-2.5238
MLogP	1.9
XLogP	-0.347
HDA	6
HBD	2
Rotatable Bonds	7
TPSA	110.69
RO5 Violation	0