NPASS drugs

Drug Information

Drug ID:	NPD3095
Drug Name:	MX-4509
Molecular Formula:	C18H24O5S
Canonical SMILES:	O[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)[O-]
Standard InCHI:	"InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,17-,18+/m1/s1"
Standard InCHIKey:	QZIGLSSUDXBTLJ-SFFUCWETSA-M
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3095

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	51967
0.1-0.2	157412
0.2-0.3	2270
0.3-0.4	44
0.4-0.5	27
0.5-0.6	15
0.6-0.7	4
0.7-0.8	1
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
Intermediate Similarity	0.7969	NPC89650
Remote Similarity	0.6818	NPC320074
Remote Similarity	0.6269	NPC324822
Remote Similarity	0.6104	NPC469465
Remote Similarity	0.6026	NPC469482
Remote Similarity	0.5909	NPC48342
Remote Similarity	0.5909	NPC294638
Remote Similarity	0.5909	NPC328831
Remote Similarity	0.5909	NPC164649
Remote Similarity	0.5909	NPC290287
Remote Similarity	0.5909	NPC601860
Remote Similarity	0.5909	NPC609599
Remote Similarity	0.5882	NPC321502
Remote Similarity	0.5882	NPC611227
Remote Similarity	0.5875	NPC327694
Remote Similarity	0.5692	NPC321402
Remote Similarity	0.5342	NPC21216
Remote Similarity	0.5342	NPC611951
Remote Similarity	0.5119	NPC317896
Remote Similarity	0.5056	NPC326305

Drug Structure

NPD3095 OpenBabel08211702562D 25 28 0 0 1 0 0 0 0 0999 V2000 -5.9318 -3.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 -3.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6859 -0.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5291 -4.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0583 -5.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9009 -5.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2146 -2.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0579 -2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -2.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6856 -2.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 -1.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 -2.9189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3722 -3.8926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2155 -4.3793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9014 -4.3794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0581 -3.8926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7438 -3.8932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9732 0.0000 O 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 -7.6688 -4.1939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 14 8 1 6 0 0 0 14 15 1 0 0 0 0 15 4 1 1 0 0 0 15 16 1 0 0 0 0 16 18 1 6 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 18 1 1 6 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M CHG 1 20 -1 M END $$$$

External Identifiers

TTD	DIB007656
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	351.13
ALogP	-1.1965
MLogP	2.78
XLogP	3.349
HDA	4
HBD	1
Rotatable Bonds	5
TPSA	95.04
RO5 Violation	0