NPASS drugs

Drug Information

Drug ID:	NPD6291
Drug Name:
Molecular Formula:	C25H30F2O6S
Canonical SMILES:	O=C1C=C[C@]2(C(=C1)[C@@H](F)C[C@@H]1C2(F)[C@@H](O)C[C@]2(C1C[C@H]([C@]2(O)C(=O)S[C@@H]1CCOC1=O)C)C)C
Standard InCHI:	InChI=1S/C25H30F2O6S/c1-12-8-14-15-10-17(26)16-9-13(28)4-6-22(16,2)24(15,27)19(29)11-23(14,3)25(12,32)21(31)34-18-5-7-33-20(18)30/h4,6,9,12,14-15,17-19,29,32H,5,7-8,10-11H2,1-3H3/t12-,14?,15+,17+,18-,19+,22+,23+,24?,25+/m1/s1
Standard InCHIKey:	OJRPWVDDBGJONP-RCWMBTMBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6291

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	150
0.1-0.2	893
0.2-0.3	3711
0.3-0.4	8333
0.4-0.5	8137
0.5-0.6	5230
0.6-0.7	3806
0.7-0.8	625
0.8-0.85	4
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	0.8673	NPC2766
Intermediate Similarity	0.8496	NPC44063
Intermediate Similarity	0.8136	NPC71348
Intermediate Similarity	0.8125	NPC144956
Intermediate Similarity	0.8	NPC235889
Intermediate Similarity	0.7984	NPC313528
Intermediate Similarity	0.7946	NPC18509
Intermediate Similarity	0.7934	NPC270958
Intermediate Similarity	0.7931	NPC181265
Intermediate Similarity	0.7913	NPC140723

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Drug Structure

NPD6291 OpenBabel08211709092D 36 40 0 0 1 0 0 0 0 0999 V2000 -1.5122 0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 -0.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0297 1.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 -2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2049 1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 -2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2049 3.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 2.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -0.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5598 0.7705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0297 2.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 1.2467 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7306 1.7229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3801 2.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 3.1514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0733 -1.4320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5553 0.2943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8189 -0.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 1.7229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9058 0.2943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5553 1.2467 0.0000 C 0 0 3 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 2.5553 4.1038 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2049 0.2943 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8545 3.1514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -0.1819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7778 0.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2768 1.0796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4324 -0.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6129 -1.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 -1.1771 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 -1.1343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0863 -1.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 22 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 14 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 19 1 0 0 0 0 11 23 1 0 0 0 0 12 25 1 6 0 0 0 13 28 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 6 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 26 1 6 0 0 0 18 20 1 0 0 0 0 18 34 1 6 0 0 0 19 24 1 1 0 0 0 19 29 1 0 0 0 0 20 30 2 0 0 0 0 20 33 1 0 0 0 0 21 31 2 0 0 0 0 21 34 1 0 0 0 0 22 24 1 6 0 0 0 23 25 1 6 0 0 0 24 27 1 0 0 0 0 25 21 1 1 0 0 0 25 32 1 0 0 0 0 29 35 1 0 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000077
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56841560
ChEBI
CAS Number

Drug Properties

Molecular Weight	496.17
ALogP	0.2913
MLogP	3.22
XLogP	1.647
HDA	6
HBD	2
Rotatable Bonds	10
TPSA	126.2
RO5 Violation	0