NPASS drugs

Drug Information

Drug ID:	NPD9502
Drug Name:
Molecular Formula:	C8H9F3N4O4
Canonical SMILES:	OC(C(F)(F)F)CN=C(Cn1ccnc1N(=O)=O)O
Standard InCHI:	InChI=1S/C8H9F3N4O4/c9-8(10,11)5(16)3-13-6(17)4-14-2-1-12-7(14)15(18)19/h1-2,5,16H,3-4H2,(H,13,17)
Standard InCHIKey:	BTLNRJMECFTISR-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9502

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	899
0.1-0.2	25338
0.2-0.3	3788
0.3-0.4	654
0.4-0.5	147
0.5-0.6	61
0.6-0.7	2
0.7-0.8	0
0.8-0.85	1
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
Intermediate Similarity	0.8252	NPC332382
Remote Similarity	0.6762	NPC190949
Remote Similarity	0.6095	NPC237936
Remote Similarity	0.5966	NPC273327
Remote Similarity	0.5769	NPC327579
Remote Similarity	0.5748	NPC327613
Remote Similarity	0.5667	NPC207633
Remote Similarity	0.562	NPC187191
Remote Similarity	0.562	NPC326248

Drug Structure

NPD9502 OpenBabel08211713352D 21 21 0 0 1 0 0 0 0 0999 V2000 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3395 -0.4112 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6942 -0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 0.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2165 1.3101 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5255 0.3590 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8042 1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 -0.0511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0826 -1.0803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 -1.3383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 2.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 2.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0337 -0.7713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2294 -2.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 13 2 3 0 0 0 6 17 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 15 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012924
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9882197
ChEBI
CAS Number

Drug Properties

Molecular Weight	282.06
ALogP	0.7647
MLogP	1.13
XLogP	0.852
HDA	5
HBD	2
Rotatable Bonds	12
TPSA	113.78
RO5 Violation	0