NPASS drugs

Drug Information

Drug ID:	NPD6067
Drug Name:	RPR-106541
Molecular Formula:	C24H34F2O4S
Canonical SMILES:	CCC[C@@H]1O[C@H]2[C@](O1)(SC)[C@@]1([C@@H](C2)[C@@H]2C[C@H](F)C3=CC(=O)CC[C@@]3([C@]2([C@H](C1)O)F)C)C
Standard InCHI:	InChI=1S/C24H34F2O4S/c1-5-6-20-29-19-11-14-15-10-17(25)16-9-13(27)7-8-21(16,2)23(15,26)18(28)12-22(14,3)24(19,30-20)31-4/h9,14-15,17-20,28H,5-8,10-12H2,1-4H3/t14-,15-,17-,18-,19+,20+,21-,22-,23-,24-/m0/s1
Standard InCHIKey:	QGBIFMJAQARMNQ-QISPFCDLSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6067

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	161
0.1-0.2	1058
0.2-0.3	3730
0.3-0.4	8092
0.4-0.5	8656
0.5-0.6	4708
0.6-0.7	4014
0.7-0.8	467
0.8-0.85	4
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8235	NPC178981
Intermediate Similarity	0.8083	NPC260665
Intermediate Similarity	0.8017	NPC477580
Intermediate Similarity	0.8	NPC313528
Intermediate Similarity	0.7917	NPC269466
Intermediate Similarity	0.7863	NPC100955
Intermediate Similarity	0.7863	NPC121566
Intermediate Similarity	0.7833	NPC101450
Intermediate Similarity	0.7833	NPC163314
Intermediate Similarity	0.7797	NPC63023

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Drug Structure

NPD6067 OpenBabel08211708292D 32 36 0 0 1 0 0 0 0 0999 V2000 -1.3974 2.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3898 -1.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9916 -0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9184 1.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9876 -2.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 -2.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1892 -4.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7918 -3.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 -2.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 -0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9878 -3.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -2.2852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7916 -2.7464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3904 -3.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 -4.1305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5904 -1.3624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6056 -1.3633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9170 0.0956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3901 -2.7459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9919 -1.3629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5907 -2.2847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1925 -0.9016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5915 -5.0818 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 -1.3347 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8119 -4.1437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3891 -0.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 -0.7470 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 1.7885 0.0217 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4852 0.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 16 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 13 27 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 6 0 0 0 15 23 1 1 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 25 1 1 0 0 0 18 23 1 6 0 0 0 18 28 1 0 0 0 0 19 24 1 1 0 0 0 19 29 1 0 0 0 0 20 6 1 1 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 21 23 1 1 0 0 0 22 24 1 1 0 0 0 23 26 1 1 0 0 0 24 30 1 0 0 0 0 24 31 1 6 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016832
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	456.21
ALogP	0.8517
MLogP	3.33
XLogP	3.504
HDA	4
HBD	1
Rotatable Bonds	10
TPSA	81.06
RO5 Violation	0