NPASS drugs

Drug Information

Drug ID:	NPD3285
Drug Name:	Ro-25-6833
Molecular Formula:	C19H17F3N6O6S2
Canonical SMILES:	O/N=C(/c1csc(=N)[nH]1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)/C=C/1CCN(C1=O)CC(F)(F)F)O
Standard InCHI:	InChI=1S/C19H17F3N6O6S2/c20-19(21,22)6-27-2-1-7(14(27)30)3-8-4-35-16-11(15(31)28(16)12(8)17(32)33)25-13(29)10(26-34)9-5-36-18(23)24-9/h3,5,11,16,34H,1-2,4,6H2,(H2,23,24)(H,25,29)(H,32,33)/b7-3+,26-10-/t11-,16-/m1/s1
Standard InCHIKey:	NOAJGZYUGGBORE-SUVYSZLLSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3285

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	129
0.1-0.2	8132
0.2-0.3	18582
0.3-0.4	3452
0.4-0.5	576
0.5-0.6	17
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
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

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6136	NPC144780
Remote Similarity	0.6078	NPC476158
Remote Similarity	0.5862	NPC288109
Remote Similarity	0.5723	NPC13470

Drug Structure

NPD3285 OpenBabel08211703112D 41 44 0 0 1 0 0 0 0 0999 V2000 -4.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5468 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 -3.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0413 -0.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3776 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -4.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4480 0.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2571 1.2695 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.3616 0.2749 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8603 1.4907 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 -5.6707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -3.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -1.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0468 -0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 -0.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5856 1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 -0.9306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 -4.4783 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -5.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 -3.8461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -0.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -0.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 27 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 8 1 0 0 0 0 4 35 1 0 0 0 0 5 9 2 0 0 0 0 5 36 1 0 0 0 0 6 19 1 0 0 0 0 6 27 1 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 26 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 1 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 25 2 3 0 0 0 13 29 1 0 0 0 0 14 27 1 0 0 0 0 14 30 2 0 0 0 0 15 28 1 0 0 0 0 15 31 2 0 0 0 0 16 28 1 0 0 0 0 16 35 1 1 0 0 0 17 32 2 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 26 34 1 0 0 0 0 29 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007661
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	546.06
ALogP	0.3713
MLogP	1.68
XLogP	1.74
HDA	10
HBD	5
Rotatable Bonds	13
TPSA	229.58
RO5 Violation	0