NPASS drugs

Drug Information

Drug ID:	NPD3585
Drug Name:	Fonazine
Molecular Formula:	C19H25N3O2S2
Canonical SMILES:	CC(N(C)C)CN1c2cc(ccc2Sc2c1cccc2)S(=O)(=O)N(C)C
Standard InCHI:	InChI=1S/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3
Standard InCHIKey:	VWNWVCJGUMZDIU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3585

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	576
0.1-0.2	10789
0.2-0.3	13169
0.3-0.4	4375
0.4-0.5	1780
0.5-0.6	188
0.6-0.7	10
0.7-0.8	3
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	0.7603	NPC328877
Intermediate Similarity	0.75	NPC473417
Intermediate Similarity	0.7099	NPC218710
Remote Similarity	0.688	NPC291610
Remote Similarity	0.6733	NPC320863
Remote Similarity	0.6393	NPC315403
Remote Similarity	0.6346	NPC321617
Remote Similarity	0.6233	NPC321053
Remote Similarity	0.6198	NPC229477
Remote Similarity	0.6179	NPC297532
Remote Similarity	0.6143	NPC31651
Remote Similarity	0.6122	NPC328590
Remote Similarity	0.6084	NPC475915
Remote Similarity	0.5976	NPC469897
Remote Similarity	0.5971	NPC296163
Remote Similarity	0.5968	NPC43655
Remote Similarity	0.5915	NPC192209
Remote Similarity	0.5902	NPC134825
Remote Similarity	0.5882	NPC20322
Remote Similarity	0.5873	NPC107135
Remote Similarity	0.5852	NPC313362
Remote Similarity	0.5804	NPC313449
Remote Similarity	0.5772	NPC273714
Remote Similarity	0.5745	NPC187036
Remote Similarity	0.5733	NPC469949
Remote Similarity	0.5725	NPC302790
Remote Similarity	0.5704	NPC474430
Remote Similarity	0.5672	NPC326792
Remote Similarity	0.5667	NPC252794
Remote Similarity	0.5664	NPC143156
Remote Similarity	0.5664	NPC288232
Remote Similarity	0.5659	NPC470926
Remote Similarity	0.5655	NPC474791
Remote Similarity	0.5629	NPC476950

Drug Structure

NPD3585 OpenBabel08211703112D 26 28 0 0 1 0 0 0 0 0999 V2000 4.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.1962 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 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 2.5000 -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 2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.4641 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 4.3301 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 3.0000 1.7321 0.0000 N 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 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 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 1 14 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 16 2 0 0 0 0 9 18 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 25 1 0 0 0 0 19 25 1 0 0 0 0 21 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
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	391.14
ALogP	0.1022
MLogP	2.78
XLogP	3.176
HDA	5
HBD	0
Rotatable Bonds	10
TPSA	77.54
RO5 Violation	0