NPASS drugs

Drug Information

Drug ID:	NPD1517
Drug Name:
Molecular Formula:	C15H11F3N2O2
Canonical SMILES:	N#C/C(=C(Nc1ccc(cc1)C(F)(F)F)/O)/C(=O)CCC#C
Standard InCHI:	InChI=1S/C15H11F3N2O2/c1-2-3-4-13(21)12(9-19)14(22)20-11-7-5-10(6-8-11)15(16,17)18/h1,5-8,20,22H,3-4H2/b14-12-
Standard InCHIKey:	AYGZSSNEWKXZKG-OWBHPGMISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1517

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	118
0.1-0.2	2469
0.2-0.3	10776
0.3-0.4	12771
0.4-0.5	4024
0.5-0.6	661
0.6-0.7	71
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	0.6917	NPC279385
Remote Similarity	0.6917	NPC179605
Remote Similarity	0.6866	NPC103292
Remote Similarity	0.6838	NPC192533
Remote Similarity	0.6835	NPC472245
Remote Similarity	0.6815	NPC268534
Remote Similarity	0.6765	NPC254698
Remote Similarity	0.6763	NPC209389
Remote Similarity	0.6716	NPC226143
Remote Similarity	0.6714	NPC194562
Remote Similarity	0.6693	NPC172170
Remote Similarity	0.6667	NPC470343
Remote Similarity	0.6667	NPC472244
Remote Similarity	0.6644	NPC242933
Remote Similarity	0.6643	NPC150863
Remote Similarity	0.6641	NPC57051
Remote Similarity	0.6619	NPC322433
Remote Similarity	0.6596	NPC314431
Remote Similarity	0.6596	NPC280807
Remote Similarity	0.6569	NPC39818
Remote Similarity	0.6554	NPC472241
Remote Similarity	0.6507	NPC287358
Remote Similarity	0.6471	NPC291962
Remote Similarity	0.6471	NPC177684
Remote Similarity	0.6457	NPC38262
Remote Similarity	0.6434	NPC434
Remote Similarity	0.6424	NPC472242
Remote Similarity	0.6423	NPC161956
Remote Similarity	0.6423	NPC112373
Remote Similarity	0.6423	NPC258531
Remote Similarity	0.6419	NPC472243
Remote Similarity	0.6417	NPC78154
Remote Similarity	0.6417	NPC191444
Remote Similarity	0.6414	NPC253476
Remote Similarity	0.64	NPC75496
Remote Similarity	0.6387	NPC111233
Remote Similarity	0.6387	NPC30445
Remote Similarity	0.6378	NPC474430
Remote Similarity	0.6377	NPC257490
Remote Similarity	0.6333	NPC176858
Remote Similarity	0.6333	NPC173991
Remote Similarity	0.6271	NPC229477
Remote Similarity	0.6267	NPC471164
Remote Similarity	0.626	NPC302790
Remote Similarity	0.6239	NPC134825
Remote Similarity	0.6224	NPC72473
Remote Similarity	0.6224	NPC307437
Remote Similarity	0.6224	NPC58827
Remote Similarity	0.6207	NPC314098
Remote Similarity	0.6197	NPC474926
Remote Similarity	0.6194	NPC237649
Remote Similarity	0.6194	NPC300596
Remote Similarity	0.619	NPC316104
Remote Similarity	0.619	NPC162417
Remote Similarity	0.6183	NPC79618
Remote Similarity	0.6167	NPC262295
Remote Similarity	0.6159	NPC43477
Remote Similarity	0.6159	NPC2823
Remote Similarity	0.6149	NPC173295
Remote Similarity	0.6144	NPC130797
Remote Similarity	0.6119	NPC275410
Remote Similarity	0.6111	NPC472788
Remote Similarity	0.6094	NPC326792
Remote Similarity	0.6078	NPC478040
Remote Similarity	0.6071	NPC150323
Remote Similarity	0.6047	NPC291610
Remote Similarity	0.6039	NPC314186
Remote Similarity	0.6029	NPC314141
Remote Similarity	0.6027	NPC187231
Remote Similarity	0.6027	NPC477432
Remote Similarity	0.6013	NPC314223
Remote Similarity	0.5987	NPC47986
Remote Similarity	0.5987	NPC315051
Remote Similarity	0.5962	NPC478039
Remote Similarity	0.5957	NPC130931
Remote Similarity	0.5946	NPC40364
Remote Similarity	0.594	NPC37584
Remote Similarity	0.5935	NPC136002
Remote Similarity	0.5932	NPC307456
Remote Similarity	0.5931	NPC250476
Remote Similarity	0.5929	NPC229353
Remote Similarity	0.592	NPC108800
Remote Similarity	0.5887	NPC92689
Remote Similarity	0.5882	NPC207554
Remote Similarity	0.5878	NPC231382
Remote Similarity	0.587	NPC470550
Remote Similarity	0.587	NPC205652
Remote Similarity	0.5862	NPC205946
Remote Similarity	0.586	NPC146370
Remote Similarity	0.5844	NPC316202
Remote Similarity	0.5839	NPC476689
Remote Similarity	0.5839	NPC476687
Remote Similarity	0.5839	NPC295021
Remote Similarity	0.5839	NPC476685
Remote Similarity	0.5833	NPC15839
Remote Similarity	0.5826	NPC301874
Remote Similarity	0.5821	NPC20322
Remote Similarity	0.5817	NPC83214
Remote Similarity	0.5799	NPC292265
Remote Similarity	0.5793	NPC36495
Remote Similarity	0.5793	NPC226794
Remote Similarity	0.5789	NPC313362
Remote Similarity	0.5782	NPC476950
Remote Similarity	0.5779	NPC130251
Remote Similarity	0.5772	NPC316746
Remote Similarity	0.5758	NPC178681
Remote Similarity	0.5752	NPC271732
Remote Similarity	0.575	NPC144691
Remote Similarity	0.575	NPC13526
Remote Similarity	0.5748	NPC476483
Remote Similarity	0.5743	NPC122235
Remote Similarity	0.5742	NPC301760
Remote Similarity	0.5742	NPC471574
Remote Similarity	0.5733	NPC53044
Remote Similarity	0.5732	NPC470822
Remote Similarity	0.5724	NPC300299
Remote Similarity	0.5723	NPC293458
Remote Similarity	0.5714	NPC275467
Remote Similarity	0.5714	NPC222982
Remote Similarity	0.5706	NPC318183
Remote Similarity	0.5704	NPC228515
Remote Similarity	0.5703	NPC108339
Remote Similarity	0.5694	NPC475915
Remote Similarity	0.5678	NPC12857
Remote Similarity	0.5674	NPC313673
Remote Similarity	0.5672	NPC313810
Remote Similarity	0.5669	NPC314287
Remote Similarity	0.5659	NPC471319
Remote Similarity	0.5659	NPC471320
Remote Similarity	0.5652	NPC473329
Remote Similarity	0.5649	NPC122553
Remote Similarity	0.5647	NPC472118
Remote Similarity	0.5641	NPC470301
Remote Similarity	0.5639	NPC202613
Remote Similarity	0.5638	NPC328590
Remote Similarity	0.5636	NPC123241
Remote Similarity	0.5636	NPC61013
Remote Similarity	0.5634	NPC313449
Remote Similarity	0.5625	NPC316582
Remote Similarity	0.5625	NPC291070
Remote Similarity	0.5625	NPC246757
Remote Similarity	0.5621	NPC471652
Remote Similarity	0.5614	NPC6982
Remote Similarity	0.5614	NPC469671
Remote Similarity	0.5614	NPC126676
Remote Similarity	0.5613	NPC181527
Remote Similarity	0.5613	NPC319645
Remote Similarity	0.5613	NPC469560
Remote Similarity	0.5608	NPC119326
Remote Similarity	0.5602	NPC193410
Remote Similarity	0.56	NPC297532

Drug Structure

NPD1517 OpenBabel08211701082D 24 24 0 0 0 0 0 0 0 0999 V2000 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 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 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 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 0.8660 1.5000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 3.0981 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 19 3 0 0 0 0 10 15 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 21 2 0 0 0 0 14 20 1 0 0 0 0 14 22 1 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 20 23 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000045
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918253
ChEBI
CAS Number

Drug Properties

Molecular Weight	308.08
ALogP	1.4759
MLogP	2.34
XLogP	4.047
HDA	4
HBD	2
Rotatable Bonds	10
TPSA	73.12
RO5 Violation	0