NPASS drugs

Drug Information

Drug ID:	NPD3806
Drug Name:
Molecular Formula:	C20H18F3N3O
Canonical SMILES:	N#C[C@@H]1C[C@@H](CN1C(=O)[C@H](C(c1ccc(cc1)F)c1ccc(cc1)F)N)F
Standard InCHI:	InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2/t16-,17-,19-/m0/s1
Standard InCHIKey:	URRAHSMDPCMOTH-LNLFQRSKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3806

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	183
0.1-0.2	1301
0.2-0.3	7295
0.3-0.4	14922
0.4-0.5	5838
0.5-0.6	1146
0.6-0.7	194
0.7-0.8	11
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	0.7913	NPC473418
Intermediate Similarity	0.7344	NPC71684
Intermediate Similarity	0.7222	NPC315276
Intermediate Similarity	0.7222	NPC14672
Intermediate Similarity	0.7222	NPC285926
Intermediate Similarity	0.7143	NPC473573
Intermediate Similarity	0.7132	NPC200964
Intermediate Similarity	0.7109	NPC220698
Intermediate Similarity	0.709	NPC473322
Intermediate Similarity	0.7037	NPC200589
Intermediate Similarity	0.7031	NPC470545
Remote Similarity	0.6985	NPC255447
Remote Similarity	0.6985	NPC126458
Remote Similarity	0.6977	NPC470546
Remote Similarity	0.6967	NPC473498
Remote Similarity	0.6967	NPC45033
Remote Similarity	0.6953	NPC470544
Remote Similarity	0.6917	NPC222466
Remote Similarity	0.6866	NPC101719
Remote Similarity	0.6864	NPC472258
Remote Similarity	0.6842	NPC474082
Remote Similarity	0.6842	NPC175726
Remote Similarity	0.6838	NPC111428
Remote Similarity	0.6838	NPC256452
Remote Similarity	0.6828	NPC313850
Remote Similarity	0.6812	NPC8761
Remote Similarity	0.6812	NPC44805
Remote Similarity	0.6809	NPC132636
Remote Similarity	0.6748	NPC167336
Remote Similarity	0.6746	NPC319579
Remote Similarity	0.6741	NPC79698
Remote Similarity	0.6739	NPC157311
Remote Similarity	0.6716	NPC6975
Remote Similarity	0.6691	NPC473962
Remote Similarity	0.6667	NPC33742
Remote Similarity	0.6667	NPC275467
Remote Similarity	0.6667	NPC161069
Remote Similarity	0.6617	NPC27833
Remote Similarity	0.661	NPC246757
Remote Similarity	0.661	NPC291070
Remote Similarity	0.661	NPC71140
Remote Similarity	0.6607	NPC119677
Remote Similarity	0.6596	NPC474473
Remote Similarity	0.6589	NPC276949
Remote Similarity	0.6589	NPC35850
Remote Similarity	0.6577	NPC231986
Remote Similarity	0.6567	NPC202521
Remote Similarity	0.6556	NPC473002
Remote Similarity	0.6555	NPC329430
Remote Similarity	0.6549	NPC151706
Remote Similarity	0.6549	NPC118099
Remote Similarity	0.6549	NPC273907
Remote Similarity	0.6549	NPC475598
Remote Similarity	0.6549	NPC293377
Remote Similarity	0.6549	NPC79465
Remote Similarity	0.6549	NPC476102
Remote Similarity	0.6549	NPC474787
Remote Similarity	0.6549	NPC260045
Remote Similarity	0.6549	NPC90194
Remote Similarity	0.6549	NPC474811
Remote Similarity	0.6549	NPC76785
Remote Similarity	0.6549	NPC9687
Remote Similarity	0.6549	NPC475318
Remote Similarity	0.6549	NPC474855
Remote Similarity	0.6549	NPC49577
Remote Similarity	0.6538	NPC246904
Remote Similarity	0.6529	NPC322598
Remote Similarity	0.6522	NPC89923
Remote Similarity	0.6522	NPC239990
Remote Similarity	0.6522	NPC305602
Remote Similarity	0.6522	NPC152850
Remote Similarity	0.6522	NPC17497
Remote Similarity	0.6522	NPC105114
Remote Similarity	0.6522	NPC71933
Remote Similarity	0.6513	NPC469903
Remote Similarity	0.6508	NPC55529
Remote Similarity	0.6494	NPC222029
Remote Similarity	0.6493	NPC476990
Remote Similarity	0.6493	NPC302169
Remote Similarity	0.649	NPC122590
Remote Similarity	0.6486	NPC138775
Remote Similarity	0.648	NPC67043
Remote Similarity	0.6479	NPC162417
Remote Similarity	0.6479	NPC316104
Remote Similarity	0.6479	NPC141050
Remote Similarity	0.6463	NPC209509
Remote Similarity	0.6454	NPC257390
Remote Similarity	0.6452	NPC276085
Remote Similarity	0.6449	NPC136453
Remote Similarity	0.6446	NPC293628
Remote Similarity	0.6446	NPC122493
Remote Similarity	0.6446	NPC10781
Remote Similarity	0.6439	NPC239357
Remote Similarity	0.6423	NPC22746
Remote Similarity	0.6419	NPC262077
Remote Similarity	0.6404	NPC169016
Remote Similarity	0.6397	NPC252878
Remote Similarity	0.6395	NPC52748
Remote Similarity	0.6387	NPC473661
Remote Similarity	0.6385	NPC474584
Remote Similarity	0.6383	NPC130309
Remote Similarity	0.6376	NPC16188
Remote Similarity	0.637	NPC269398
Remote Similarity	0.637	NPC263493
Remote Similarity	0.6364	NPC248283
Remote Similarity	0.6351	NPC315266
Remote Similarity	0.635	NPC46427
Remote Similarity	0.6346	NPC473003
Remote Similarity	0.6346	NPC469902
Remote Similarity	0.6345	NPC470884
Remote Similarity	0.6345	NPC476133
Remote Similarity	0.6345	NPC178662
Remote Similarity	0.6345	NPC92784
Remote Similarity	0.6345	NPC98424
Remote Similarity	0.6333	NPC474974
Remote Similarity	0.6331	NPC119326
Remote Similarity	0.6331	NPC477937
Remote Similarity	0.6324	NPC475915
Remote Similarity	0.632	NPC164859
Remote Similarity	0.6312	NPC300315
Remote Similarity	0.6311	NPC324569
Remote Similarity	0.6303	NPC470926
Remote Similarity	0.6299	NPC327481
Remote Similarity	0.6291	NPC2501
Remote Similarity	0.6288	NPC113099
Remote Similarity	0.6284	NPC476978
Remote Similarity	0.6277	NPC291027
Remote Similarity	0.6277	NPC213126
Remote Similarity	0.6277	NPC317474
Remote Similarity	0.6277	NPC169485
Remote Similarity	0.6277	NPC84281
Remote Similarity	0.6275	NPC66936
Remote Similarity	0.6261	NPC133162
Remote Similarity	0.6242	NPC5620
Remote Similarity	0.6233	NPC313694
Remote Similarity	0.6233	NPC242159
Remote Similarity	0.6232	NPC35996
Remote Similarity	0.6225	NPC471821
Remote Similarity	0.6225	NPC471820
Remote Similarity	0.622	NPC143516
Remote Similarity	0.6216	NPC471164
Remote Similarity	0.6216	NPC77905
Remote Similarity	0.6216	NPC9796
Remote Similarity	0.6209	NPC233702
Remote Similarity	0.6183	NPC329011
Remote Similarity	0.6181	NPC287401
Remote Similarity	0.6174	NPC474088
Remote Similarity	0.6172	NPC474973
Remote Similarity	0.6172	NPC130898
Remote Similarity	0.6172	NPC474804
Remote Similarity	0.6169	NPC202198
Remote Similarity	0.6164	NPC471123
Remote Similarity	0.6164	NPC471265
Remote Similarity	0.6164	NPC471264
Remote Similarity	0.6159	NPC311658
Remote Similarity	0.6149	NPC328649
Remote Similarity	0.6148	NPC476440
Remote Similarity	0.6133	NPC471680
Remote Similarity	0.6126	NPC139658
Remote Similarity	0.6125	NPC63931
Remote Similarity	0.6122	NPC89489
Remote Similarity	0.6115	NPC324850
Remote Similarity	0.6111	NPC469904
Remote Similarity	0.6111	NPC329375
Remote Similarity	0.6111	NPC194857
Remote Similarity	0.6111	NPC32858
Remote Similarity	0.6107	NPC468984
Remote Similarity	0.6106	NPC272260
Remote Similarity	0.6101	NPC241794
Remote Similarity	0.6098	NPC242269
Remote Similarity	0.6094	NPC476198
Remote Similarity	0.6091	NPC122327
Remote Similarity	0.6091	NPC113000
Remote Similarity	0.6091	NPC112609
Remote Similarity	0.6087	NPC316896
Remote Similarity	0.6087	NPC314192
Remote Similarity	0.6078	NPC129666
Remote Similarity	0.6076	NPC104345
Remote Similarity	0.6074	NPC313673
Remote Similarity	0.6071	NPC290638
Remote Similarity	0.6056	NPC319766
Remote Similarity	0.6054	NPC127741
Remote Similarity	0.6053	NPC225648
Remote Similarity	0.6053	NPC329761
Remote Similarity	0.604	NPC476989
Remote Similarity	0.6039	NPC475168
Remote Similarity	0.6039	NPC7817
Remote Similarity	0.6038	NPC469901
Remote Similarity	0.6038	NPC469243
Remote Similarity	0.6032	NPC474582
Remote Similarity	0.6031	NPC158854
Remote Similarity	0.6017	NPC258046
Remote Similarity	0.6014	NPC469666
Remote Similarity	0.6013	NPC197743
Remote Similarity	0.6013	NPC240848
Remote Similarity	0.6013	NPC105717
Remote Similarity	0.6013	NPC297145
Remote Similarity	0.6012	NPC280022
Remote Similarity	0.6	NPC309531
Remote Similarity	0.6	NPC472102

Drug Structure

NPD3806 OpenBabel08211704332D 29 31 0 0 1 0 0 0 0 0999 V2000 -1.7321 2.0000 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 -4.3301 0.5000 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 1.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 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 0.0000 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 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 1 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 -1.7321 0.0000 0.0000 C 0 0 1 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 -2.5981 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 -2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 2.3630 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 -0.0000 -0.0000 0.0000 N 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 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 2 0 0 0 0 2 6 2 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 13 2 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 24 3 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 6 0 0 0 17 10 1 6 0 0 0 17 26 1 0 0 0 0 19 18 1 1 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000133
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9887755
ChEBI
CAS Number

Drug Properties

Molecular Weight	373.14
ALogP	-0.6828
MLogP	2.89
XLogP	3.797
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	70.12
RO5 Violation	0