NPASS drugs

Drug Information

Drug ID:	NPD3015
Drug Name:	FK-613
Molecular Formula:	C18H22N4O2S2
Canonical SMILES:	CS(=O)(=O)Nc1scc(n1)CN1CCC(CC1)c1c[nH]c2c1cccc2
Standard InCHI:	InChI=1S/C18H22N4O2S2/c1-26(23,24)21-18-20-14(12-25-18)11-22-8-6-13(7-9-22)16-10-19-17-5-3-2-4-15(16)17/h2-5,10,12-13,19H,6-9,11H2,1H3,(H,20,21)
Standard InCHIKey:	XLFASBVDVQTBES-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3015

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	824
0.1-0.2	11137
0.2-0.3	13360
0.3-0.4	2488
0.4-0.5	1377
0.5-0.6	1070
0.6-0.7	551
0.7-0.8	82
0.8-0.85	1
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8128	NPC164228
Intermediate Similarity	0.768	NPC470823
Intermediate Similarity	0.7676	NPC470203
Intermediate Similarity	0.7624	NPC53947
Intermediate Similarity	0.7622	NPC470204
Intermediate Similarity	0.7586	NPC469308
Intermediate Similarity	0.7582	NPC216713
Intermediate Similarity	0.7473	NPC321911
Intermediate Similarity	0.7459	NPC288838
Intermediate Similarity	0.7446	NPC200214

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Drug Structure

NPD3015 OpenBabel08211702562D 28 31 0 0 0 0 0 0 0 0999 V2000 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7071 1.7086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6207 2.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8981 2.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7252 3.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7512 4.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9323 3.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 4.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 2.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8335 4.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 3.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0027 3.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3335 4.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9162 3.6977 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 -7.8117 4.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 3.7205 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 -1.7796 1.0933 0.0000 S 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 -8.5548 5.3613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 15 2 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 22 1 0 0 0 0 9 22 1 0 0 0 0 10 16 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 21 26 1 0 0 0 0 21 28 1 0 0 0 0 23 26 2 0 0 0 0 24 26 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014482
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	390.12
ALogP	-1.4981
MLogP	2.56
XLogP	2.771
HDA	6
HBD	2
Rotatable Bonds	6
TPSA	114.71
RO5 Violation	0