NPASS drugs

Drug Information

Drug ID:	NPD3029
Drug Name:
Molecular Formula:	C18H23F2N7O3
Canonical SMILES:	NC(=N)NOCCN=C(Cn1c(C)c[nH]c(=NCC(c2ccccc2)(F)F)c1=O)O
Standard InCHI:	InChI=1S/C18H23F2N7O3/c1-12-9-24-15(25-11-18(19,20)13-5-3-2-4-6-13)16(29)27(12)10-14(28)23-7-8-30-26-17(21)22/h2-6,9H,7-8,10-11H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26)
Standard InCHIKey:	IDCKXHIGLKQWMM-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3029

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	81
0.1-0.2	1706
0.2-0.3	10424
0.3-0.4	13632
0.4-0.5	4025
0.5-0.6	830
0.6-0.7	187
0.7-0.8	5
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	0.7273	NPC220698
Intermediate Similarity	0.7239	NPC71684
Intermediate Similarity	0.7214	NPC325479
Intermediate Similarity	0.712	NPC275467
Intermediate Similarity	0.7083	NPC132636
Remote Similarity	0.6992	NPC470544
Remote Similarity	0.694	NPC470545
Remote Similarity	0.6912	NPC476990
Remote Similarity	0.6889	NPC470546
Remote Similarity	0.6866	NPC14672
Remote Similarity	0.6866	NPC315276
Remote Similarity	0.6866	NPC285926
Remote Similarity	0.6861	NPC202521
Remote Similarity	0.6842	NPC33742
Remote Similarity	0.6812	NPC252878
Remote Similarity	0.6786	NPC101719
Remote Similarity	0.6774	NPC472258
Remote Similarity	0.6763	NPC175726
Remote Similarity	0.6763	NPC474082
Remote Similarity	0.6763	NPC46427
Remote Similarity	0.6763	NPC6975
Remote Similarity	0.6759	NPC141050
Remote Similarity	0.6741	NPC239357
Remote Similarity	0.6714	NPC22746
Remote Similarity	0.6714	NPC222466
Remote Similarity	0.669	NPC319766
Remote Similarity	0.6667	NPC200964
Remote Similarity	0.6643	NPC111428
Remote Similarity	0.662	NPC477937
Remote Similarity	0.6615	NPC473498
Remote Similarity	0.6562	NPC329375
Remote Similarity	0.6552	NPC130309
Remote Similarity	0.6541	NPC1390
Remote Similarity	0.6541	NPC62104
Remote Similarity	0.6538	NPC473418
Remote Similarity	0.6528	NPC473322
Remote Similarity	0.6519	NPC35850
Remote Similarity	0.6519	NPC276949
Remote Similarity	0.6497	NPC473002
Remote Similarity	0.6489	NPC45033
Remote Similarity	0.6486	NPC314835
Remote Similarity	0.6478	NPC84317
Remote Similarity	0.6478	NPC324850
Remote Similarity	0.6456	NPC469903
Remote Similarity	0.6452	NPC13470
Remote Similarity	0.6438	NPC469898
Remote Similarity	0.6434	NPC474479
Remote Similarity	0.6429	NPC302169
Remote Similarity	0.6429	NPC471320
Remote Similarity	0.6429	NPC471319
Remote Similarity	0.6429	NPC27833
Remote Similarity	0.6414	NPC469666
Remote Similarity	0.641	NPC475168
Remote Similarity	0.641	NPC7817
Remote Similarity	0.6405	NPC315266
Remote Similarity	0.64	NPC7067
Remote Similarity	0.6398	NPC469901
Remote Similarity	0.6398	NPC154478
Remote Similarity	0.638	NPC22883
Remote Similarity	0.638	NPC217804
Remote Similarity	0.638	NPC210377
Remote Similarity	0.638	NPC5719
Remote Similarity	0.637	NPC200589
Remote Similarity	0.637	NPC275410
Remote Similarity	0.6364	NPC314114
Remote Similarity	0.6364	NPC471447
Remote Similarity	0.6358	NPC163392
Remote Similarity	0.6358	NPC239762
Remote Similarity	0.6351	NPC287401
Remote Similarity	0.6349	NPC161972
Remote Similarity	0.6349	NPC303045
Remote Similarity	0.6341	NPC15068
Remote Similarity	0.634	NPC52748
Remote Similarity	0.6335	NPC24617
Remote Similarity	0.6333	NPC127741
Remote Similarity	0.6333	NPC68865
Remote Similarity	0.6327	NPC255447
Remote Similarity	0.6323	NPC311658
Remote Similarity	0.6309	NPC248283
Remote Similarity	0.6303	NPC63040
Remote Similarity	0.6296	NPC473003
Remote Similarity	0.6296	NPC469243
Remote Similarity	0.6296	NPC114806
Remote Similarity	0.6296	NPC469902
Remote Similarity	0.6294	NPC283130
Remote Similarity	0.6294	NPC328683
Remote Similarity	0.6291	NPC178662
Remote Similarity	0.6291	NPC476133
Remote Similarity	0.6291	NPC92784
Remote Similarity	0.6291	NPC98424
Remote Similarity	0.6291	NPC470884
Remote Similarity	0.6289	NPC470902
Remote Similarity	0.6288	NPC143516
Remote Similarity	0.628	NPC138293
Remote Similarity	0.628	NPC113056
Remote Similarity	0.6275	NPC77905
Remote Similarity	0.6275	NPC161069
Remote Similarity	0.6266	NPC300443
Remote Similarity	0.6259	NPC300315
Remote Similarity	0.6258	NPC73655
Remote Similarity	0.6258	NPC68650
Remote Similarity	0.6257	NPC472999
Remote Similarity	0.625	NPC476259
Remote Similarity	0.625	NPC473580
Remote Similarity	0.625	NPC311242
Remote Similarity	0.6241	NPC130898
Remote Similarity	0.6241	NPC474973
Remote Similarity	0.6241	NPC474804
Remote Similarity	0.6241	NPC327481
Remote Similarity	0.624	NPC226438
Remote Similarity	0.6226	NPC473341
Remote Similarity	0.6225	NPC471264
Remote Similarity	0.6225	NPC471265
Remote Similarity	0.622	NPC108339
Remote Similarity	0.6209	NPC168113
Remote Similarity	0.6209	NPC469426
Remote Similarity	0.6209	NPC469427
Remote Similarity	0.6209	NPC269398
Remote Similarity	0.6209	NPC263493
Remote Similarity	0.6204	NPC474584
Remote Similarity	0.6196	NPC475544
Remote Similarity	0.6194	NPC209509
Remote Similarity	0.6184	NPC77992
Remote Similarity	0.6182	NPC223207
Remote Similarity	0.6179	NPC471638
Remote Similarity	0.6178	NPC324445
Remote Similarity	0.6178	NPC471820
Remote Similarity	0.6178	NPC471821
Remote Similarity	0.6178	NPC9373
Remote Similarity	0.6176	NPC319579
Remote Similarity	0.6174	NPC194857
Remote Similarity	0.6174	NPC32858
Remote Similarity	0.6174	NPC246079
Remote Similarity	0.6172	NPC25565
Remote Similarity	0.6169	NPC197682
Remote Similarity	0.6169	NPC468984
Remote Similarity	0.6169	NPC139326
Remote Similarity	0.6169	NPC176226
Remote Similarity	0.6168	NPC473000
Remote Similarity	0.6154	NPC262077
Remote Similarity	0.6148	NPC77294
Remote Similarity	0.6145	NPC304074
Remote Similarity	0.6145	NPC290755
Remote Similarity	0.6145	NPC471771
Remote Similarity	0.6144	NPC307357
Remote Similarity	0.6144	NPC46098
Remote Similarity	0.6144	NPC268841
Remote Similarity	0.614	NPC14849
Remote Similarity	0.6139	NPC2501
Remote Similarity	0.6136	NPC164859
Remote Similarity	0.6131	NPC198254
Remote Similarity	0.6131	NPC274198
Remote Similarity	0.6129	NPC315283
Remote Similarity	0.6129	NPC314388
Remote Similarity	0.6125	NPC122590
Remote Similarity	0.6124	NPC475439
Remote Similarity	0.6124	NPC473501
Remote Similarity	0.6115	NPC138775
Remote Similarity	0.6111	NPC245259
Remote Similarity	0.6105	NPC131450
Remote Similarity	0.6105	NPC147298
Remote Similarity	0.6105	NPC182057
Remote Similarity	0.6093	NPC474473
Remote Similarity	0.609	NPC113326
Remote Similarity	0.609	NPC471680
Remote Similarity	0.609	NPC313867
Remote Similarity	0.609	NPC194390
Remote Similarity	0.609	NPC201244
Remote Similarity	0.609	NPC224610
Remote Similarity	0.609	NPC5620
Remote Similarity	0.609	NPC88267
Remote Similarity	0.609	NPC477217
Remote Similarity	0.609	NPC316008
Remote Similarity	0.6078	NPC89489
Remote Similarity	0.6071	NPC280022
Remote Similarity	0.6071	NPC469904
Remote Similarity	0.6059	NPC248670
Remote Similarity	0.6056	NPC314992
Remote Similarity	0.6051	NPC314358
Remote Similarity	0.6045	NPC67043
Remote Similarity	0.6038	NPC254798
Remote Similarity	0.6036	NPC276506
Remote Similarity	0.6029	NPC473676
Remote Similarity	0.6028	NPC2265
Remote Similarity	0.6026	NPC476978
Remote Similarity	0.6023	NPC328611
Remote Similarity	0.6016	NPC469330
Remote Similarity	0.6014	NPC475013
Remote Similarity	0.6013	NPC135121
Remote Similarity	0.6	NPC471527
Remote Similarity	0.6	NPC262393
Remote Similarity	0.6	NPC476989
Remote Similarity	0.5988	NPC196243
Remote Similarity	0.5988	NPC469900
Remote Similarity	0.5988	NPC469975
Remote Similarity	0.5985	NPC470127
Remote Similarity	0.5976	NPC94167
Remote Similarity	0.5976	NPC172937
Remote Similarity	0.5976	NPC129486
Remote Similarity	0.5975	NPC105717

Drug Structure

NPD3029 OpenBabel08211702562D 36 37 0 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 -3.4641 2.0000 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 3.4641 0.0000 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 4.3301 -1.5000 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 1.7321 0.0000 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 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 N 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 2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 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 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 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 -5.1962 3.0000 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 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 11 18 1 0 0 0 0 11 25 1 0 0 0 0 12 27 1 0 0 0 0 13 18 1 0 0 0 0 14 23 2 3 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 25 2 3 0 0 0 16 27 1 0 0 0 0 16 29 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 24 34 1 0 0 0 0 26 30 1 0 0 0 0 26 35 1 0 0 0 0 28 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC010635
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9866964
ChEBI
CAS Number

Drug Properties

Molecular Weight	423.18
ALogP	-2.0009
MLogP	2.12
XLogP	3.863
HDA	8
HBD	5
Rotatable Bonds	15
TPSA	148.42
RO5 Violation	0