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 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	187
0.1-0.2	1078
0.2-0.3	1777
0.3-0.4	4797
0.4-0.5	7911
0.5-0.6	9687
0.6-0.7	4704
0.7-0.8	680
0.8-0.85	38
0.85-0.9	26
0.9-0.95	5
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9474	NPC164649
High Similarity	0.9474	NPC48342
High Similarity	0.9231	NPC328504
High Similarity	0.9153	NPC77569
High Similarity	0.9153	NPC142198
High Similarity	0.8917	NPC321402
High Similarity	0.886	NPC322753
High Similarity	0.8824	NPC68339
High Similarity	0.8803	NPC247858
High Similarity	0.8803	NPC257540

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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
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