NPASS drugs

Drug Information

Drug ID:	NPD1479
Drug Name:
Molecular Formula:	C14H9F5N2O
Canonical SMILES:	OC1=Nc2ccc(c(c2[C@@](N1)(C#CC1CC1)C(F)(F)F)F)F
Standard InCHI:	InChI=1S/C14H9F5N2O/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,21-12(22)20-9)6-5-7-1-2-7/h3-4,7H,1-2H2,(H2,20,21,22)/t13-/m0/s1
Standard InCHIKey:	QCNJQJJFXFJVCX-ZDUSSCGKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1479

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	288
0.1-0.2	3930
0.2-0.3	13745
0.3-0.4	9676
0.4-0.5	2652
0.5-0.6	558
0.6-0.7	39
0.7-0.8	2
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	0.7016	NPC164802
Intermediate Similarity	0.7008	NPC314141
Remote Similarity	0.6953	NPC205652
Remote Similarity	0.6885	NPC474430
Remote Similarity	0.681	NPC78154
Remote Similarity	0.6741	NPC328683
Remote Similarity	0.6741	NPC283130
Remote Similarity	0.6723	NPC108339
Remote Similarity	0.6667	NPC471319
Remote Similarity	0.6667	NPC471320
Remote Similarity	0.6641	NPC288232
Remote Similarity	0.6565	NPC470550
Remote Similarity	0.6525	NPC191444
Remote Similarity	0.6484	NPC302790
Remote Similarity	0.6454	NPC226662
Remote Similarity	0.6441	NPC176858
Remote Similarity	0.6417	NPC108800
Remote Similarity	0.641	NPC262295
Remote Similarity	0.6356	NPC30445
Remote Similarity	0.6356	NPC111233
Remote Similarity	0.6279	NPC79618
Remote Similarity	0.625	NPC476685
Remote Similarity	0.625	NPC476687
Remote Similarity	0.625	NPC476689
Remote Similarity	0.6241	NPC187036
Remote Similarity	0.622	NPC178681
Remote Similarity	0.6176	NPC192209
Remote Similarity	0.6138	NPC207428
Remote Similarity	0.6133	NPC2823
Remote Similarity	0.6122	NPC300299
Remote Similarity	0.6058	NPC313449
Remote Similarity	0.6056	NPC474926
Remote Similarity	0.6043	NPC179605
Remote Similarity	0.6043	NPC279385
Remote Similarity	0.6034	NPC307456
Remote Similarity	0.6031	NPC434
Remote Similarity	0.6031	NPC37584
Remote Similarity	0.6	NPC83214
Remote Similarity	0.6	NPC296163
Remote Similarity	0.6	NPC103292
Remote Similarity	0.6	NPC475915
Remote Similarity	0.5985	NPC313673
Remote Similarity	0.5985	NPC147957
Remote Similarity	0.5968	NPC322040
Remote Similarity	0.596	NPC207554
Remote Similarity	0.5946	NPC313352
Remote Similarity	0.5932	NPC15839
Remote Similarity	0.5929	NPC317564
Remote Similarity	0.5918	NPC22079
Remote Similarity	0.5902	NPC173991
Remote Similarity	0.5899	NPC264580
Remote Similarity	0.5891	NPC291610
Remote Similarity	0.5871	NPC242556
Remote Similarity	0.5862	NPC476950
Remote Similarity	0.5859	NPC323726
Remote Similarity	0.5845	NPC268534
Remote Similarity	0.584	NPC476483
Remote Similarity	0.584	NPC469330
Remote Similarity	0.5839	NPC84317
Remote Similarity	0.5833	NPC324445
Remote Similarity	0.5833	NPC325013
Remote Similarity	0.5833	NPC229477
Remote Similarity	0.5822	NPC197680
Remote Similarity	0.5822	NPC259098
Remote Similarity	0.5813	NPC295021
Remote Similarity	0.5802	NPC275467
Remote Similarity	0.5793	NPC252794
Remote Similarity	0.5789	NPC172170
Remote Similarity	0.5789	NPC125746
Remote Similarity	0.5782	NPC194562
Remote Similarity	0.5772	NPC471322
Remote Similarity	0.5772	NPC101165
Remote Similarity	0.5767	NPC154478
Remote Similarity	0.5764	NPC317758
Remote Similarity	0.5758	NPC138293
Remote Similarity	0.5758	NPC113056
Remote Similarity	0.5753	NPC145754
Remote Similarity	0.5753	NPC250361
Remote Similarity	0.5753	NPC478079
Remote Similarity	0.5752	NPC130251
Remote Similarity	0.5745	NPC291962
Remote Similarity	0.5745	NPC177684
Remote Similarity	0.5743	NPC316746
Remote Similarity	0.5734	NPC39818
Remote Similarity	0.5726	NPC92689
Remote Similarity	0.5723	NPC37548
Remote Similarity	0.5723	NPC124005
Remote Similarity	0.5714	NPC301760
Remote Similarity	0.5714	NPC148140
Remote Similarity	0.5714	NPC22082
Remote Similarity	0.5714	NPC186284
Remote Similarity	0.5705	NPC472103
Remote Similarity	0.5705	NPC475428
Remote Similarity	0.5704	NPC112373
Remote Similarity	0.5704	NPC161956
Remote Similarity	0.5704	NPC258531
Remote Similarity	0.5696	NPC143872
Remote Similarity	0.5696	NPC129042
Remote Similarity	0.5676	NPC473762
Remote Similarity	0.5676	NPC472245
Remote Similarity	0.5674	NPC81561
Remote Similarity	0.5667	NPC134825
Remote Similarity	0.5664	NPC257490
Remote Similarity	0.5659	NPC317642
Remote Similarity	0.5656	NPC258046
Remote Similarity	0.5652	NPC301874
Remote Similarity	0.5641	NPC12857
Remote Similarity	0.5638	NPC473587
Remote Similarity	0.5636	NPC68650
Remote Similarity	0.5634	NPC162689
Remote Similarity	0.5634	NPC54102
Remote Similarity	0.5633	NPC204141
Remote Similarity	0.5633	NPC264589
Remote Similarity	0.5629	NPC184437
Remote Similarity	0.5625	NPC187951
Remote Similarity	0.562	NPC169016
Remote Similarity	0.5608	NPC328590
Remote Similarity	0.5608	NPC209389
Remote Similarity	0.5608	NPC150863
Remote Similarity	0.5608	NPC101372
Remote Similarity	0.5605	NPC190296
Remote Similarity	0.56	NPC53044

Drug Structure

NPD1479 OpenBabel08211700192D 24 26 0 0 1 0 0 0 0 0999 V2000 -4.3053 -1.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5546 -0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -3.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 -0.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7641 -0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6244 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 -2.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 -1.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -0.4815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5826 1.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 -3.3704 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 -1.4444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 2.3176 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 1.5537 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 1.7965 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -1.4444 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 1.6679 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -0.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 3 0 0 0 0 5 7 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 6 1 6 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008722
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	474121
ChEBI
CAS Number

Drug Properties

Molecular Weight	316.06
ALogP	2.4936
MLogP	2.12
XLogP	4.638
HDA	3
HBD	2
Rotatable Bonds	7
TPSA	44.62
RO5 Violation	0