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:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3710

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	97
0.1-0.2	2444
0.2-0.3	15587
0.3-0.4	9595
0.4-0.5	2845
0.5-0.6	312
0.6-0.7	10
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	0.6771	NPC5209
Remote Similarity	0.6771	NPC29005
Remote Similarity	0.6771	NPC51956
Remote Similarity	0.64	NPC200167
Remote Similarity	0.64	NPC53868
Remote Similarity	0.64	NPC209666
Remote Similarity	0.64	NPC31046
Remote Similarity	0.6019	NPC128816
Remote Similarity	0.6019	NPC67158
Remote Similarity	0.6019	NPC30102
Remote Similarity	0.5981	NPC30443
Remote Similarity	0.5981	NPC285480
Remote Similarity	0.5981	NPC45256
Remote Similarity	0.5981	NPC260977
Remote Similarity	0.5873	NPC28224
Remote Similarity	0.5701	NPC177343
Remote Similarity	0.5636	NPC93630
Remote Similarity	0.562	NPC473549
Remote Similarity	0.5612	NPC262050

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
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