NPASS drugs

Drug Information

Drug ID:	NPD4226
Drug Name:	TS-022
Molecular Formula:	C20H31ClO4S
Canonical SMILES:	OC(=O)CSCCCC[C@H]1[C@H](Cl)C[C@H]([C@@H]1C#C[C@H](C1CCCCC1)O)O
Standard InCHI:	InChI=1S/C20H31ClO4S/c21-17-12-19(23)16(9-10-18(22)14-6-2-1-3-7-14)15(17)8-4-5-11-26-13-20(24)25/h14-19,22-23H,1-8,11-13H2,(H,24,25)/t15-,16-,17-,18-,19-/m1/s1
Standard InCHIKey:	KNSJUEPORNIWQC-FVVUREQNSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4226

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	172
0.1-0.2	4112
0.2-0.3	14826
0.3-0.4	8173
0.4-0.5	3500
0.5-0.6	107
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 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	0.5682	NPC168596
Remote Similarity	0.5682	NPC94632
Remote Similarity	0.5632	NPC319007
Remote Similarity	0.5612	NPC184461

Drug Structure

NPD4226 OpenBabel08211704332D 29 30 0 0 1 0 0 0 0 0999 V2000 5.3007 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 2.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 3.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 3.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 5.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7026 2.4945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4938 6.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 0.7626 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 3.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 6.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4449 6.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 4.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 3.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -1.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6528 7.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 7 14 1 0 0 0 0 9 10 3 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 15 8 1 6 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 9 1 1 0 0 0 16 19 1 0 0 0 0 17 21 1 1 0 0 0 18 10 1 1 0 0 0 18 22 1 0 0 0 0 19 23 1 6 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010651
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	402.16
ALogP	-1.1842
MLogP	3
XLogP	3.979
HDA	4
HBD	3
Rotatable Bonds	12
TPSA	103.06
RO5 Violation	0