NPASS drugs

Drug Information

Drug ID:	NPD2080
Drug Name:
Molecular Formula:	C16H19F2N5O7S2
Canonical SMILES:	OCCn1nnnc1SCC1=C(C(=O)[O-])N2[C@H](OC1)[C@](C2=O)(OC)CC(=O)CSC(F)F
Standard InCHI:	InChI=1S/C16H19F2N5O7S2/c1-29-16(4-9(25)7-31-14(17)18)12(28)23-10(11(26)27)8(5-30-13(16)23)6-32-15-19-20-21-22(15)2-3-24/h13-14,24H,2-7H2,1H3,(H,26,27)/p-1/t13-,16+/m1/s1
Standard InCHIKey:	XQQSMCSFNNCCPR-CJNGLKHVSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2080

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	127
0.1-0.2	4618
0.2-0.3	21834
0.3-0.4	3982
0.4-0.5	326
0.5-0.6	3
0.6-0.7	0
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	0.5613	NPC288109

Drug Structure

NPD2080 OpenBabel08211701392D 33 35 0 0 1 0 0 0 0 0999 V2000 -1.2247 1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6637 -3.8255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6418 -4.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 0.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 -0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 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 -4.3120 -0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.4641 0.0000 C 0 0 0 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 -4.5708 0.3282 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 -1.3449 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 -5.3776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 -6.0468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -5.5468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -4.5686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9508 -4.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 -1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.7321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 0.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -0.8966 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9290 -5.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 24 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 8 10 2 0 0 0 0 9 25 2 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 26 2 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 12 28 2 0 0 0 0 13 16 1 6 0 0 0 13 23 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 19 2 0 0 0 0 15 22 1 0 0 0 0 15 32 1 0 0 0 0 16 4 1 6 0 0 0 16 29 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 24 33 1 0 0 0 0 M CHG 1 27 -1 M END $$$$

External Identifiers

TTD	DNAP001492
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23724797
ChEBI
CAS Number

Drug Properties

Molecular Weight	494.06
ALogP	-0.8117
MLogP	1.46
XLogP	-2.072
HDA	12
HBD	1
Rotatable Bonds	17
TPSA	210.4
RO5 Violation	2