NPASS drugs

Drug Information

Drug ID:	NPD2634
Drug Name:
Molecular Formula:	C17H25FN2O2
Canonical SMILES:	OC1CN(C1)C[C@@H](N(C(=O)c1ccc(c(c1)C)F)C)C(C)C
Standard InCHI:	InChI=1S/C17H25FN2O2/c1-11(2)16(10-20-8-14(21)9-20)19(4)17(22)13-5-6-15(18)12(3)7-13/h5-7,11,14,16,21H,8-10H2,1-4H3/t16-/m1/s1
Standard InCHIKey:	GAHPWXLXWUVMIV-MRXNPFEDSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2634

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	86
0.1-0.2	766
0.2-0.3	3885
0.3-0.4	13162
0.4-0.5	11047
0.5-0.6	1685
0.6-0.7	255
0.7-0.8	4
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	0.7218	NPC27833
Intermediate Similarity	0.7206	NPC79698
Intermediate Similarity	0.7176	NPC239357
Intermediate Similarity	0.7008	NPC55529
Remote Similarity	0.6984	NPC167336
Remote Similarity	0.6984	NPC473418
Remote Similarity	0.695	NPC126458
Remote Similarity	0.6934	NPC175726
Remote Similarity	0.6934	NPC474082
Remote Similarity	0.6923	NPC73644
Remote Similarity	0.6901	NPC473962
Remote Similarity	0.6838	NPC302169
Remote Similarity	0.6838	NPC200964
Remote Similarity	0.6818	NPC35850
Remote Similarity	0.6818	NPC276949
Remote Similarity	0.6815	NPC220698
Remote Similarity	0.6812	NPC6975
Remote Similarity	0.6803	NPC256452
Remote Similarity	0.68	NPC135121
Remote Similarity	0.6797	NPC471447
Remote Similarity	0.6786	NPC322433
Remote Similarity	0.6779	NPC477217
Remote Similarity	0.6779	NPC201244
Remote Similarity	0.6767	NPC33742
Remote Similarity	0.6763	NPC222466
Remote Similarity	0.6763	NPC285394
Remote Similarity	0.6763	NPC22746
Remote Similarity	0.6741	NPC470545
Remote Similarity	0.6739	NPC252878
Remote Similarity	0.6738	NPC319766
Remote Similarity	0.6714	NPC101719
Remote Similarity	0.6713	NPC157311
Remote Similarity	0.6691	NPC470546
Remote Similarity	0.6691	NPC46427
Remote Similarity	0.6667	NPC202521
Remote Similarity	0.6667	NPC315276
Remote Similarity	0.6667	NPC8761
Remote Similarity	0.6667	NPC470544
Remote Similarity	0.6667	NPC14672
Remote Similarity	0.6667	NPC44805
Remote Similarity	0.6667	NPC285926
Remote Similarity	0.6645	NPC324445
Remote Similarity	0.6643	NPC179224
Remote Similarity	0.6622	NPC307357
Remote Similarity	0.6622	NPC268841
Remote Similarity	0.6622	NPC46098
Remote Similarity	0.66	NPC476978
Remote Similarity	0.6596	NPC472244
Remote Similarity	0.6596	NPC470343
Remote Similarity	0.6594	NPC476990
Remote Similarity	0.6589	NPC476198
Remote Similarity	0.6585	NPC474974
Remote Similarity	0.6577	NPC269398
Remote Similarity	0.6577	NPC263493
Remote Similarity	0.6575	NPC316104
Remote Similarity	0.6575	NPC162417
Remote Similarity	0.6575	NPC248283
Remote Similarity	0.6573	NPC213969
Remote Similarity	0.6573	NPC469666
Remote Similarity	0.6573	NPC150863
Remote Similarity	0.6573	NPC165726
Remote Similarity	0.6554	NPC470884
Remote Similarity	0.6554	NPC92784
Remote Similarity	0.6554	NPC178662
Remote Similarity	0.6554	NPC98424
Remote Similarity	0.6554	NPC476133
Remote Similarity	0.6554	NPC122553
Remote Similarity	0.6547	NPC71684
Remote Similarity	0.6541	NPC154478
Remote Similarity	0.6538	NPC45033
Remote Similarity	0.6533	NPC139326
Remote Similarity	0.6533	NPC161069
Remote Similarity	0.6531	NPC9687
Remote Similarity	0.6531	NPC474811
Remote Similarity	0.6531	NPC474855
Remote Similarity	0.6531	NPC475318
Remote Similarity	0.6531	NPC49577
Remote Similarity	0.6531	NPC79465
Remote Similarity	0.6531	NPC476102
Remote Similarity	0.6531	NPC474787
Remote Similarity	0.6531	NPC90194
Remote Similarity	0.6531	NPC293377
Remote Similarity	0.6531	NPC118099
Remote Similarity	0.6531	NPC260045
Remote Similarity	0.6531	NPC76785
Remote Similarity	0.6531	NPC273907
Remote Similarity	0.6531	NPC475598
Remote Similarity	0.6531	NPC151706
Remote Similarity	0.6528	NPC280807
Remote Similarity	0.6528	NPC472245
Remote Similarity	0.6528	NPC314431
Remote Similarity	0.6522	NPC226143
Remote Similarity	0.6519	NPC84317
Remote Similarity	0.6507	NPC287401
Remote Similarity	0.6506	NPC475427
Remote Similarity	0.6503	NPC152850
Remote Similarity	0.6503	NPC105114
Remote Similarity	0.6503	NPC89923
Remote Similarity	0.6503	NPC71933
Remote Similarity	0.6503	NPC239990
Remote Similarity	0.65	NPC17497
Remote Similarity	0.65	NPC305602
Remote Similarity	0.649	NPC52748
Remote Similarity	0.6483	NPC130309
Remote Similarity	0.6475	NPC316582
Remote Similarity	0.6463	NPC266425
Remote Similarity	0.6462	NPC143516
Remote Similarity	0.6458	NPC473322
Remote Similarity	0.6452	NPC291070
Remote Similarity	0.6452	NPC246757
Remote Similarity	0.6452	NPC71140
Remote Similarity	0.6447	NPC471680
Remote Similarity	0.6447	NPC5620
Remote Similarity	0.6444	NPC57051
Remote Similarity	0.6434	NPC136453
Remote Similarity	0.6429	NPC314192
Remote Similarity	0.6429	NPC246412
Remote Similarity	0.642	NPC138293
Remote Similarity	0.642	NPC113056
Remote Similarity	0.6418	NPC181390
Remote Similarity	0.6414	NPC200589
Remote Similarity	0.6412	NPC474973
Remote Similarity	0.6412	NPC130898
Remote Similarity	0.6412	NPC474804
Remote Similarity	0.6405	NPC314186
Remote Similarity	0.6403	NPC177684
Remote Similarity	0.6403	NPC291962
Remote Similarity	0.64	NPC476259
Remote Similarity	0.64	NPC239762
Remote Similarity	0.64	NPC163392
Remote Similarity	0.6387	NPC2501
Remote Similarity	0.6383	NPC84281
Remote Similarity	0.6383	NPC169485
Remote Similarity	0.6383	NPC317474
Remote Similarity	0.6383	NPC291027
Remote Similarity	0.6383	NPC213126
Remote Similarity	0.6378	NPC322598
Remote Similarity	0.6376	NPC471264
Remote Similarity	0.6376	NPC68865
Remote Similarity	0.6376	NPC471265
Remote Similarity	0.6371	NPC473661
Remote Similarity	0.637	NPC255447
Remote Similarity	0.6364	NPC138775
Remote Similarity	0.6364	NPC313850
Remote Similarity	0.6357	NPC161956
Remote Similarity	0.6357	NPC112373
Remote Similarity	0.6357	NPC258531
Remote Similarity	0.635	NPC473573
Remote Similarity	0.635	NPC101139
Remote Similarity	0.6345	NPC111428
Remote Similarity	0.634	NPC209509
Remote Similarity	0.6327	NPC325479
Remote Similarity	0.6323	NPC471820
Remote Similarity	0.6323	NPC471821
Remote Similarity	0.6316	NPC471164
Remote Similarity	0.6316	NPC473676
Remote Similarity	0.6316	NPC197682
Remote Similarity	0.6308	NPC202613
Remote Similarity	0.6301	NPC69496
Remote Similarity	0.6299	NPC262077
Remote Similarity	0.6282	NPC129666
Remote Similarity	0.6277	NPC246904
Remote Similarity	0.6268	NPC26285
Remote Similarity	0.6267	NPC127741
Remote Similarity	0.6266	NPC122590
Remote Similarity	0.6258	NPC329761
Remote Similarity	0.6258	NPC225648
Remote Similarity	0.625	NPC474847
Remote Similarity	0.625	NPC168113
Remote Similarity	0.6241	NPC478015
Remote Similarity	0.6241	NPC478016
Remote Similarity	0.6241	NPC478014
Remote Similarity	0.6235	NPC469901
Remote Similarity	0.6234	NPC315266
Remote Similarity	0.6232	NPC188010
Remote Similarity	0.622	NPC189116
Remote Similarity	0.6218	NPC478039
Remote Similarity	0.6218	NPC240848
Remote Similarity	0.6218	NPC105717
Remote Similarity	0.6216	NPC246079
Remote Similarity	0.6214	NPC228515
Remote Similarity	0.6214	NPC310467
Remote Similarity	0.6209	NPC468984
Remote Similarity	0.6209	NPC470301
Remote Similarity	0.6209	NPC176226
Remote Similarity	0.6205	NPC66490
Remote Similarity	0.6197	NPC257490
Remote Similarity	0.6184	NPC238412
Remote Similarity	0.6183	NPC471317
Remote Similarity	0.6178	NPC283783
Remote Similarity	0.6174	NPC245836
Remote Similarity	0.6174	NPC233910
Remote Similarity	0.6173	NPC104345
Remote Similarity	0.6164	NPC314223
Remote Similarity	0.6159	NPC113099
Remote Similarity	0.6154	NPC145113
Remote Similarity	0.6154	NPC228400
Remote Similarity	0.6154	NPC214200
Remote Similarity	0.6154	NPC39818
Remote Similarity	0.6144	NPC469427

Drug Structure

NPD2634 OpenBabel08211702172D 23 24 0 0 1 0 0 0 0 0999 V2000 -0.2247 2.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 3.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 6.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 4.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 3.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5015 4.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5696 4.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 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 1.7071 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 2.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 5.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2426 5.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 2.6730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1213 3.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 5.9497 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 3.3801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 2.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -0.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 15 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 20 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 16 10 1 6 0 0 0 16 19 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DND000057
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	57345449
ChEBI
CAS Number

Drug Properties

Molecular Weight	308.19
ALogP	0.649
MLogP	2.78
XLogP	2.122
HDA	4
HBD	1
Rotatable Bonds	12
TPSA	43.78
RO5 Violation	0