NPASS drugs

Drug Information

Drug ID:	NPD3710
Drug Name:	artemisone
Molecular Formula:	C19H31NO6S
Canonical SMILES:	C[C@H]1[C@@H](O[C@H]2[C@@]34[C@H]1CC[C@H]([C@@H]4CC[C@](O2)(OO3)C)C)N1CCS(=O)(=O)CC1
Standard InCHI:	"InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-,19-/m1/s1"
Standard InCHIKey:	FDMUNKXWYMSZIR-NQWKWHCYSA-N
Max Developmental Stage:	Pre-clinical
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3710

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	157097
0.1-0.2	54555
0.2-0.3	30
0.3-0.4	4
0.4-0.5	16
0.5-0.6	38
0.6-0.7	0
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.569	NPC31046
Remote Similarity	0.569	NPC209666
Remote Similarity	0.569	NPC157526
Remote Similarity	0.569	NPC53868
Remote Similarity	0.569	NPC182939
Remote Similarity	0.569	NPC486251
Remote Similarity	0.569	NPC151942
Remote Similarity	0.569	NPC156283
Remote Similarity	0.569	NPC486262
Remote Similarity	0.569	NPC200167
Remote Similarity	0.569	NPC222820
Remote Similarity	0.569	NPC80142
Remote Similarity	0.569	NPC605858
Remote Similarity	0.5424	NPC262589
Remote Similarity	0.5424	NPC136409
Remote Similarity	0.5424	NPC285480
Remote Similarity	0.5424	NPC30443
Remote Similarity	0.5424	NPC260977
Remote Similarity	0.5424	NPC45256
Remote Similarity	0.5424	NPC288326
Remote Similarity	0.5424	NPC186787
Remote Similarity	0.5424	NPC137937
Remote Similarity	0.5424	NPC37889
Remote Similarity	0.5424	NPC98003
Remote Similarity	0.5424	NPC607783
Remote Similarity	0.5424	NPC608055
Remote Similarity	0.5424	NPC612072
Remote Similarity	0.5167	NPC2729
Remote Similarity	0.5167	NPC95791
Remote Similarity	0.5167	NPC5209
Remote Similarity	0.5167	NPC48300
Remote Similarity	0.5167	NPC51956
Remote Similarity	0.5167	NPC170411
Remote Similarity	0.5167	NPC29005
Remote Similarity	0.5167	NPC116135
Remote Similarity	0.5167	NPC8939
Remote Similarity	0.5167	NPC75027
Remote Similarity	0.5167	NPC611235

Drug Structure

NPD3710 OpenBabel08211703112D 27 31 0 0 1 0 0 0 0 0999 V2000 -2.0007 -2.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 -0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9303 -1.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 -1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 -2.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 -2.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5584 -2.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 -1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5393 -3.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2061 -1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 -1.5274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3598 -0.7450 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1890 -1.4231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6887 -0.2874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4205 -1.5550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9125 -1.5806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9125 -1.5806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9125 -0.5269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4014 -1.9399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4050 -2.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0201 -3.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 -2.1074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.1074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -0.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3631 -2.7098 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 27 1 0 0 0 0 11 27 1 0 0 0 0 12 1 1 6 0 0 0 12 14 1 0 0 0 0 13 2 1 6 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 1 0 0 0 15 19 1 1 0 0 0 16 20 1 1 0 0 0 16 23 1 0 0 0 0 17 19 1 1 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 3 1 1 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 6 0 0 0 21 27 2 0 0 0 0 22 27 2 0 0 0 0 25 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004970
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	401.19
ALogP	0.3434
MLogP	2.67
XLogP	2.917
HDA	7
HBD	0
Rotatable Bonds	4
TPSA	82.68
RO5 Violation	0