NPASS drugs

Drug Information

Drug ID:	NPD1518
Drug Name:
Molecular Formula:	C15H11F3N2O2S
Canonical SMILES:	Cc1cccc(c1)N/N=C(C(=O)C(F)(F)F)/C(=O)c1cccs1
Standard InCHI:	InChI=1S/C15H11F3N2O2S/c1-9-4-2-5-10(8-9)19-20-12(14(22)15(16,17)18)13(21)11-6-3-7-23-11/h2-8,19H,1H3/b20-12-
Standard InCHIKey:	YNUQHMHMYSUKFL-NDENLUEZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1518

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	228
0.1-0.2	3295
0.2-0.3	10676
0.3-0.4	12859
0.4-0.5	3458
0.5-0.6	356
0.6-0.7	17
0.7-0.8	1
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
Intermediate Similarity	0.7619	NPC130655
Remote Similarity	0.6732	NPC477432
Remote Similarity	0.6714	NPC172170
Remote Similarity	0.6398	NPC181527
Remote Similarity	0.6242	NPC209389
Remote Similarity	0.6228	NPC259678
Remote Similarity	0.6205	NPC470822
Remote Similarity	0.6154	NPC38262
Remote Similarity	0.6144	NPC279385
Remote Similarity	0.6144	NPC179605
Remote Similarity	0.6129	NPC254698
Remote Similarity	0.6115	NPC175376
Remote Similarity	0.6104	NPC103292
Remote Similarity	0.6101	NPC472245
Remote Similarity	0.609	NPC192533
Remote Similarity	0.6078	NPC226143
Remote Similarity	0.6065	NPC268534
Remote Similarity	0.6	NPC314431
Remote Similarity	0.5975	NPC72473
Remote Similarity	0.5975	NPC58827
Remote Similarity	0.5975	NPC307437
Remote Similarity	0.5952	NPC478040
Remote Similarity	0.5938	NPC313722
Remote Similarity	0.5938	NPC150863
Remote Similarity	0.5928	NPC316202
Remote Similarity	0.5926	NPC40364
Remote Similarity	0.5917	NPC136002
Remote Similarity	0.5909	NPC229353
Remote Similarity	0.5901	NPC280807
Remote Similarity	0.5901	NPC187231
Remote Similarity	0.5897	NPC257490
Remote Similarity	0.5872	NPC237649
Remote Similarity	0.5872	NPC300596
Remote Similarity	0.5871	NPC291962
Remote Similarity	0.5871	NPC177684
Remote Similarity	0.587	NPC92689
Remote Similarity	0.5868	NPC207554
Remote Similarity	0.5864	NPC316746
Remote Similarity	0.586	NPC39818
Remote Similarity	0.5857	NPC291070
Remote Similarity	0.5857	NPC246757
Remote Similarity	0.5833	NPC258531
Remote Similarity	0.5833	NPC471164
Remote Similarity	0.5833	NPC112373
Remote Similarity	0.5833	NPC161956
Remote Similarity	0.5833	NPC471574
Remote Similarity	0.5799	NPC472241
Remote Similarity	0.5789	NPC57051
Remote Similarity	0.5786	NPC226794
Remote Similarity	0.5774	NPC472243
Remote Similarity	0.5765	NPC314287
Remote Similarity	0.575	NPC474926
Remote Similarity	0.575	NPC472244
Remote Similarity	0.575	NPC470343
Remote Similarity	0.5741	NPC122235
Remote Similarity	0.5739	NPC295021
Remote Similarity	0.573	NPC477887
Remote Similarity	0.5714	NPC322433
Remote Similarity	0.5706	NPC194562
Remote Similarity	0.5704	NPC307163
Remote Similarity	0.5698	NPC472242
Remote Similarity	0.5698	NPC313850
Remote Similarity	0.5663	NPC316104
Remote Similarity	0.5663	NPC162417
Remote Similarity	0.5659	NPC115232
Remote Similarity	0.5658	NPC181390
Remote Similarity	0.5652	NPC205946
Remote Similarity	0.5647	NPC2823
Remote Similarity	0.5636	NPC207428
Remote Similarity	0.5635	NPC214106
Remote Similarity	0.5633	NPC130931
Remote Similarity	0.5633	NPC150323
Remote Similarity	0.5629	NPC300299

Drug Structure

NPD1518 OpenBabel08211701082D 24 25 0 0 0 0 0 0 0 0999 V2000 -3.5211 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -0.0000 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 -2.6551 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 -1.5878 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 -0.0570 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -4.4538 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -4.4538 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -3.0878 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -2.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -1.5878 0.0000 N 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 -0.9230 -3.5878 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 -1.7891 -3.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 21 2 0 0 0 0 14 15 1 0 0 0 0 14 22 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018032
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5899497
ChEBI
CAS Number

Drug Properties

Molecular Weight	340.05
ALogP	1.2771
MLogP	2.23
XLogP	6.946
HDA	4
HBD	1
Rotatable Bonds	10
TPSA	86.77
RO5 Violation	1