NPASS drugs

Drug Information

Drug ID:	NPD5698
Drug Name:
Molecular Formula:	C23H30O6S
Canonical SMILES:	CCOc1ccc(cc1)Cc1cc(c(cc1C)OC)[C@@H]1S[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
Standard InCHI:	InChI=1S/C23H30O6S/c1-4-29-16-7-5-14(6-8-16)10-15-11-17(18(28-3)9-13(15)2)23-22(27)21(26)20(25)19(12-24)30-23/h5-9,11,19-27H,4,10,12H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1
Standard InCHIKey:	WHSOLWOTCHFFBK-ZQGJOIPISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5698

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	249
0.1-0.2	1169
0.2-0.3	2469
0.3-0.4	6440
0.4-0.5	7151
0.5-0.6	2852
0.6-0.7	7670
0.7-0.8	2741
0.8-0.85	148
0.85-0.9	1
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8601	NPC265075
Intermediate Similarity	0.8462	NPC32630
Intermediate Similarity	0.8425	NPC473845
Intermediate Similarity	0.8417	NPC470727
Intermediate Similarity	0.8394	NPC470724
Intermediate Similarity	0.8378	NPC474397
Intermediate Similarity	0.8357	NPC103799
Intermediate Similarity	0.8333	NPC186889
Intermediate Similarity	0.8322	NPC234952
Intermediate Similarity	0.8322	NPC472800

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Drug Structure

NPD5698 OpenBabel08211708292D 34 36 0 0 1 0 0 0 0 0999 V2000 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 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 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 13 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 14 2 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 18 28 1 0 0 0 0 19 12 1 1 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 6 0 0 0 21 22 1 0 0 0 0 21 26 1 1 0 0 0 22 23 1 0 0 0 0 22 27 1 6 0 0 0 23 17 1 1 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003772
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11988953
ChEBI
CAS Number

Drug Properties

Molecular Weight	434.18
ALogP	-0.246
MLogP	3.22
XLogP	4.369
HDA	4
HBD	4
Rotatable Bonds	14
TPSA	124.68
RO5 Violation	0