NPASS drugs

Drug Information

Drug ID:	NPD784
Drug Name:	FR-121196
Molecular Formula:	C12H16FN3O3S
Canonical SMILES:	CC(=O)N1CCN(CC1)NS(=O)(=O)c1ccc(cc1)F
Standard InCHI:	InChI=1S/C12H16FN3O3S/c1-10(17)15-6-8-16(9-7-15)14-20(18,19)12-4-2-11(13)3-5-12/h2-5,14H,6-9H2,1H3
Standard InCHIKey:	PZQKOVUNWPDCCQ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD784

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	66
0.1-0.2	4537
0.2-0.3	15003
0.3-0.4	10033
0.4-0.5	1159
0.5-0.6	81
0.6-0.7	11
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	0.6875	NPC35599
Remote Similarity	0.6321	NPC17497
Remote Similarity	0.6321	NPC305602
Remote Similarity	0.6306	NPC317400
Remote Similarity	0.6182	NPC473661
Remote Similarity	0.6154	NPC473418
Remote Similarity	0.6053	NPC120203
Remote Similarity	0.6045	NPC32858
Remote Similarity	0.6045	NPC194857
Remote Similarity	0.604	NPC302129
Remote Similarity	0.6019	NPC53492
Remote Similarity	0.5854	NPC181390
Remote Similarity	0.5841	NPC474974
Remote Similarity	0.5827	NPC31651
Remote Similarity	0.581	NPC475289
Remote Similarity	0.581	NPC475573
Remote Similarity	0.5794	NPC218710
Remote Similarity	0.5794	NPC474088
Remote Similarity	0.576	NPC476048
Remote Similarity	0.5702	NPC71140
Remote Similarity	0.5692	NPC302169
Remote Similarity	0.569	NPC472258
Remote Similarity	0.5678	NPC11466
Remote Similarity	0.5652	NPC256452
Remote Similarity	0.5625	NPC315403
Remote Similarity	0.56	NPC475013

Drug Structure

NPD784 OpenBabel08201723412D 21 22 0 0 0 0 0 0 0 0999 V2000 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 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 -4.0000 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 11 2 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 10 17 2 0 0 0 0 11 13 1 0 0 0 0 12 20 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 18 20 2 0 0 0 0 19 20 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002600
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	301.09
ALogP	-1.0221
MLogP	1.9
XLogP	0.826
HDA	6
HBD	1
Rotatable Bonds	6
TPSA	78.1
RO5 Violation	0