NPASS drugs

Drug Information

Drug ID:	NPD961
Drug Name:	Ro-48-8724
Molecular Formula:	C13H12F3N3O6
Canonical SMILES:	OC(=N)OCC1=C(C(=O)[O-])N2[C@@H]3[C@H](C1)CN([C@@H]3C2=O)C(=O)C(F)(F)F
Standard InCHI:	InChI=1S/C13H12F3N3O6/c14-13(15,16)11(23)18-2-4-1-5(3-25-12(17)24)7(10(21)22)19-6(4)8(18)9(19)20/h4,6,8H,1-3H2,(H2,17,24)(H,21,22)/p-1/t4-,6-,8+/m1/s1
Standard InCHIKey:	NYCPBACAFWPKBR-DVZGVGDCSA-M
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD961

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	79
0.1-0.2	745
0.2-0.3	13768
0.3-0.4	13506
0.4-0.5	2471
0.5-0.6	312
0.6-0.7	9
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	0.6439	NPC139867
Remote Similarity	0.6385	NPC288109
Remote Similarity	0.627	NPC271562
Remote Similarity	0.6214	NPC120335
Remote Similarity	0.6214	NPC315011
Remote Similarity	0.6167	NPC313265
Remote Similarity	0.6087	NPC309525
Remote Similarity	0.6077	NPC59249
Remote Similarity	0.6	NPC188785
Remote Similarity	0.5833	NPC58281
Remote Similarity	0.5821	NPC103391
Remote Similarity	0.5821	NPC472536
Remote Similarity	0.5816	NPC247902
Remote Similarity	0.5816	NPC262880
Remote Similarity	0.5809	NPC174463
Remote Similarity	0.5797	NPC315188
Remote Similarity	0.5785	NPC47230
Remote Similarity	0.5785	NPC17143
Remote Similarity	0.5785	NPC159568
Remote Similarity	0.5766	NPC471261
Remote Similarity	0.575	NPC322966
Remote Similarity	0.5734	NPC198644
Remote Similarity	0.5734	NPC311244
Remote Similarity	0.5734	NPC324722
Remote Similarity	0.5725	NPC207820
Remote Similarity	0.5725	NPC11379
Remote Similarity	0.5694	NPC41162
Remote Similarity	0.5693	NPC470300
Remote Similarity	0.5674	NPC469999
Remote Similarity	0.5658	NPC142761
Remote Similarity	0.5655	NPC261730
Remote Similarity	0.5625	NPC327272
Remote Similarity	0.5616	NPC133089
Remote Similarity	0.5615	NPC205176
Remote Similarity	0.5606	NPC474099
Remote Similarity	0.5606	NPC171734
Remote Similarity	0.56	NPC150041

Drug Structure

NPD961 OpenBabel08201723592D 27 29 0 0 1 0 0 0 0 0999 V2000 2.1249 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 0.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3778 0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8771 0.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 1.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7115 1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 -0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 -0.3830 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 -1.3341 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 0.3872 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3408 0.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 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 -0.7071 1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 1.8181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8642 2.6729 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4680 -2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0699 2.3982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 1.3082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 0.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0576 2.5547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 25 1 0 0 0 0 4 1 1 6 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 19 1 6 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 6 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 2 0 0 0 0 10 21 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 23 2 0 0 0 0 12 17 2 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 17 26 1 0 0 0 0 24 27 1 0 0 0 0 M CHG 1 22 -1 M END $$$$

External Identifiers

TTD	DIB014976
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	362.06
ALogP	-0.9637
MLogP	1.57
XLogP	-0.84
HDA	9
HBD	2
Rotatable Bonds	11
TPSA	134.06
RO5 Violation	0