NPASS drugs

Drug Information

Drug ID:	NPD6731
Drug Name:
Molecular Formula:	C27H25F3N6O
Canonical SMILES:	N#Cc1cnn2c1N(CC=C2c1cccc(c1)C(F)(F)F)C(=O)CN1CCN(CC1)Cc1ccccc1
Standard InCHI:	InChI=1S/C27H25F3N6O/c28-27(29,30)23-8-4-7-21(15-23)24-9-10-35(26-22(16-31)17-32-36(24)26)25(37)19-34-13-11-33(12-14-34)18-20-5-2-1-3-6-20/h1-9,15,17H,10-14,18-19H2
Standard InCHIKey:	KVRVFYBZHKPBDB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6731

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	615
0.1-0.2	8020
0.2-0.3	15308
0.3-0.4	3760
0.4-0.5	2333
0.5-0.6	837
0.6-0.7	17
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	0.6378	NPC16659
Remote Similarity	0.6327	NPC265710
Remote Similarity	0.6316	NPC478182
Remote Similarity	0.6263	NPC478185
Remote Similarity	0.6243	NPC293487
Remote Similarity	0.623	NPC478184
Remote Similarity	0.62	NPC21429
Remote Similarity	0.6193	NPC240088
Remote Similarity	0.6193	NPC473380
Remote Similarity	0.6166	NPC478183
Remote Similarity	0.6091	NPC317054
Remote Similarity	0.6091	NPC471579
Remote Similarity	0.6069	NPC52764
Remote Similarity	0.6022	NPC65408
Remote Similarity	0.602	NPC32534
Remote Similarity	0.602	NPC91895
Remote Similarity	0.6	NPC120070
Remote Similarity	0.598	NPC17273
Remote Similarity	0.598	NPC141612
Remote Similarity	0.598	NPC135601
Remote Similarity	0.5947	NPC281094
Remote Similarity	0.5936	NPC471194
Remote Similarity	0.5936	NPC471193
Remote Similarity	0.5931	NPC99939
Remote Similarity	0.5931	NPC308931
Remote Similarity	0.5928	NPC225018
Remote Similarity	0.5928	NPC470203
Remote Similarity	0.5922	NPC101165
Remote Similarity	0.5918	NPC56233
Remote Similarity	0.5895	NPC117032
Remote Similarity	0.589	NPC72956
Remote Similarity	0.5882	NPC470440
Remote Similarity	0.5876	NPC122141
Remote Similarity	0.5876	NPC470204
Remote Similarity	0.5864	NPC153980
Remote Similarity	0.5864	NPC6865
Remote Similarity	0.5851	NPC478186
Remote Similarity	0.5847	NPC150259
Remote Similarity	0.5842	NPC12649
Remote Similarity	0.5842	NPC40070
Remote Similarity	0.5825	NPC94752
Remote Similarity	0.582	NPC477974
Remote Similarity	0.5813	NPC24864
Remote Similarity	0.5812	NPC469975
Remote Similarity	0.581	NPC188821
Remote Similarity	0.581	NPC474180
Remote Similarity	0.5792	NPC28848
Remote Similarity	0.5792	NPC14325
Remote Similarity	0.5785	NPC470731
Remote Similarity	0.5785	NPC471192
Remote Similarity	0.5775	NPC20144
Remote Similarity	0.5773	NPC477887
Remote Similarity	0.5767	NPC469308
Remote Similarity	0.5765	NPC194881
Remote Similarity	0.5764	NPC11126
Remote Similarity	0.5761	NPC314102
Remote Similarity	0.5761	NPC251722
Remote Similarity	0.5759	NPC66936
Remote Similarity	0.5753	NPC238499
Remote Similarity	0.5747	NPC54981
Remote Similarity	0.5735	NPC73994
Remote Similarity	0.573	NPC207554
Remote Similarity	0.5729	NPC470233
Remote Similarity	0.5729	NPC472260
Remote Similarity	0.5728	NPC228835
Remote Similarity	0.5728	NPC165495
Remote Similarity	0.5722	NPC51054
Remote Similarity	0.5721	NPC161861
Remote Similarity	0.5714	NPC265605
Remote Similarity	0.5714	NPC204141
Remote Similarity	0.5714	NPC177996
Remote Similarity	0.5714	NPC48564
Remote Similarity	0.5714	NPC147983
Remote Similarity	0.5714	NPC182570
Remote Similarity	0.5714	NPC470732
Remote Similarity	0.5702	NPC327095
Remote Similarity	0.5702	NPC312942
Remote Similarity	0.5702	NPC253987
Remote Similarity	0.5701	NPC474389
Remote Similarity	0.57	NPC133003
Remote Similarity	0.57	NPC65080
Remote Similarity	0.5699	NPC295021
Remote Similarity	0.5692	NPC316910
Remote Similarity	0.5684	NPC143872
Remote Similarity	0.5681	NPC472540
Remote Similarity	0.5681	NPC472539
Remote Similarity	0.5681	NPC470787
Remote Similarity	0.5677	NPC40455
Remote Similarity	0.5677	NPC476817
Remote Similarity	0.5676	NPC83214
Remote Similarity	0.5673	NPC288232
Remote Similarity	0.567	NPC476219
Remote Similarity	0.5659	NPC471322
Remote Similarity	0.5657	NPC317105
Remote Similarity	0.5654	NPC471199
Remote Similarity	0.5654	NPC470111
Remote Similarity	0.5654	NPC472541
Remote Similarity	0.5654	NPC472542
Remote Similarity	0.5654	NPC167710
Remote Similarity	0.5652	NPC19170
Remote Similarity	0.5652	NPC467063
Remote Similarity	0.5646	NPC17059
Remote Similarity	0.564	NPC117244
Remote Similarity	0.564	NPC473763
Remote Similarity	0.5637	NPC237188
Remote Similarity	0.5637	NPC157583
Remote Similarity	0.5628	NPC2165
Remote Similarity	0.5628	NPC195507
Remote Similarity	0.5619	NPC267811
Remote Similarity	0.5619	NPC325903
Remote Similarity	0.5616	NPC469938
Remote Similarity	0.5616	NPC469529
Remote Similarity	0.5612	NPC222029
Remote Similarity	0.5611	NPC116555
Remote Similarity	0.5611	NPC71238
Remote Similarity	0.561	NPC248462
Remote Similarity	0.5604	NPC69914
Remote Similarity	0.5604	NPC207428
Remote Similarity	0.5602	NPC106118
Remote Similarity	0.56	NPC49217

Drug Structure

NPD6731 OpenBabel08211710072D 37 41 0 0 0 0 0 0 0 0999 V2000 -9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -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 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -2.0000 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 2.5981 2.5000 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 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -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 -1.3272 -2.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 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 -0.6581 -1.4781 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 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 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 4.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 -2.9644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 20 2 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 23 2 0 0 0 0 9 10 1 0 0 0 0 9 24 2 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 34 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 22 1 0 0 0 0 16 31 3 0 0 0 0 17 22 1 0 0 0 0 17 32 2 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 25 1 0 0 0 0 19 34 1 0 0 0 0 21 24 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 36 1 0 0 0 0 25 35 1 0 0 0 0 25 37 2 0 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003527
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	163983
ChEBI
CAS Number

Drug Properties

Molecular Weight	506.20
ALogP	0.4264
MLogP	3.33
XLogP	5.64
HDA	7
HBD	0
Rotatable Bonds	10
TPSA	68.4
RO5 Violation	1