NPASS drugs

Drug Information

Drug ID:	NPD6660
Drug Name:	CL-277082
Molecular Formula:	C26H36F2N2O
Canonical SMILES:	CCCCCCCN(C(=Nc1ccc(cc1F)F)O)Cc1ccc(cc1)CC(C)(C)C
Standard InCHI:	InChI=1S/C26H36F2N2O/c1-5-6-7-8-9-16-30(25(31)29-24-15-14-22(27)17-23(24)28)19-21-12-10-20(11-13-21)18-26(2,3)4/h10-15,17H,5-9,16,18-19H2,1-4H3,(H,29,31)
Standard InCHIKey:	QKJLDOBXDUVGEE-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6660

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	224
0.1-0.2	1659
0.2-0.3	9667
0.3-0.4	13126
0.4-0.5	4763
0.5-0.6	1297
0.6-0.7	143
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	0.75	NPC474430
Intermediate Similarity	0.748	NPC288232
Intermediate Similarity	0.7434	NPC471320
Intermediate Similarity	0.7434	NPC471319
Intermediate Similarity	0.7414	NPC291610
Intermediate Similarity	0.7345	NPC108339
Intermediate Similarity	0.7333	NPC164802
Intermediate Similarity	0.7165	NPC264580
Intermediate Similarity	0.704	NPC187036
Intermediate Similarity	0.7023	NPC283130
Intermediate Similarity	0.7023	NPC328683
Remote Similarity	0.6991	NPC78154
Remote Similarity	0.6953	NPC313449
Remote Similarity	0.6953	NPC192209
Remote Similarity	0.694	NPC478079
Remote Similarity	0.6815	NPC476950
Remote Similarity	0.6783	NPC470926
Remote Similarity	0.6772	NPC296163
Remote Similarity	0.6763	NPC313352
Remote Similarity	0.6741	NPC252794
Remote Similarity	0.6739	NPC53044
Remote Similarity	0.6718	NPC226143
Remote Similarity	0.6715	NPC226662
Remote Similarity	0.6714	NPC300299
Remote Similarity	0.6696	NPC191444
Remote Similarity	0.6691	NPC145754
Remote Similarity	0.6667	NPC474695
Remote Similarity	0.6667	NPC471309
Remote Similarity	0.6667	NPC30445
Remote Similarity	0.6643	NPC243162
Remote Similarity	0.6609	NPC176858
Remote Similarity	0.6525	NPC322040
Remote Similarity	0.6512	NPC314141
Remote Similarity	0.6508	NPC302790
Remote Similarity	0.6493	NPC475915
Remote Similarity	0.6486	NPC307456
Remote Similarity	0.6481	NPC271642
Remote Similarity	0.646	NPC169016
Remote Similarity	0.6458	NPC83214
Remote Similarity	0.6435	NPC473031
Remote Similarity	0.6423	NPC239854
Remote Similarity	0.6418	NPC112373
Remote Similarity	0.6418	NPC317564
Remote Similarity	0.6418	NPC258531
Remote Similarity	0.6418	NPC161956
Remote Similarity	0.641	NPC74936
Remote Similarity	0.641	NPC159178
Remote Similarity	0.641	NPC141139
Remote Similarity	0.641	NPC209764
Remote Similarity	0.641	NPC78041
Remote Similarity	0.641	NPC471307
Remote Similarity	0.641	NPC121872
Remote Similarity	0.6403	NPC150863
Remote Similarity	0.64	NPC321617
Remote Similarity	0.6389	NPC98976
Remote Similarity	0.6387	NPC469330
Remote Similarity	0.6383	NPC207428
Remote Similarity	0.6372	NPC104070
Remote Similarity	0.6372	NPC15839
Remote Similarity	0.637	NPC104483
Remote Similarity	0.637	NPC257490
Remote Similarity	0.637	NPC186284
Remote Similarity	0.637	NPC22082
Remote Similarity	0.6364	NPC147957
Remote Similarity	0.6357	NPC9856
Remote Similarity	0.6357	NPC473417
Remote Similarity	0.6348	NPC203076
Remote Similarity	0.6343	NPC177684
Remote Similarity	0.6343	NPC291962
Remote Similarity	0.6339	NPC231986
Remote Similarity	0.6338	NPC471322
Remote Similarity	0.6333	NPC329430
Remote Similarity	0.6325	NPC470877
Remote Similarity	0.6319	NPC471123
Remote Similarity	0.6319	NPC325599
Remote Similarity	0.6303	NPC108800
Remote Similarity	0.6299	NPC434
Remote Similarity	0.6299	NPC79618
Remote Similarity	0.6294	NPC184437
Remote Similarity	0.6268	NPC476687
Remote Similarity	0.6268	NPC476685
Remote Similarity	0.6268	NPC476689
Remote Similarity	0.6267	NPC264589
Remote Similarity	0.6267	NPC469735
Remote Similarity	0.625	NPC476483
Remote Similarity	0.6242	NPC311330
Remote Similarity	0.6241	NPC314431
Remote Similarity	0.6241	NPC472245
Remote Similarity	0.6241	NPC280807
Remote Similarity	0.624	NPC178681
Remote Similarity	0.6239	NPC111233
Remote Similarity	0.6233	NPC469560
Remote Similarity	0.6228	NPC119677
Remote Similarity	0.6225	NPC212799
Remote Similarity	0.6225	NPC469740
Remote Similarity	0.6218	NPC104345
Remote Similarity	0.6212	NPC205652
Remote Similarity	0.621	NPC474582
Remote Similarity	0.6207	NPC267508
Remote Similarity	0.62	NPC116519
Remote Similarity	0.619	NPC469974
Remote Similarity	0.6187	NPC472244
Remote Similarity	0.6187	NPC470343
Remote Similarity	0.6187	NPC325013
Remote Similarity	0.6187	NPC474926
Remote Similarity	0.6184	NPC109787
Remote Similarity	0.6159	NPC472100
Remote Similarity	0.6154	NPC262295
Remote Similarity	0.6149	NPC2823
Remote Similarity	0.6148	NPC220698
Remote Similarity	0.6148	NPC81561
Remote Similarity	0.6148	NPC228515
Remote Similarity	0.6133	NPC472103
Remote Similarity	0.6122	NPC314102
Remote Similarity	0.6122	NPC251722
Remote Similarity	0.6121	NPC229477
Remote Similarity	0.6118	NPC254798
Remote Similarity	0.6115	NPC290094
Remote Similarity	0.6107	NPC2949
Remote Similarity	0.6104	NPC206592
Remote Similarity	0.6102	NPC297532
Remote Similarity	0.6098	NPC311242
Remote Similarity	0.6098	NPC472258
Remote Similarity	0.6094	NPC45033
Remote Similarity	0.609	NPC470550
Remote Similarity	0.6087	NPC39818
Remote Similarity	0.6081	NPC315051
Remote Similarity	0.6081	NPC207554
Remote Similarity	0.6081	NPC130251
Remote Similarity	0.6074	NPC148140
Remote Similarity	0.6071	NPC12857
Remote Similarity	0.6058	NPC316582
Remote Similarity	0.6053	NPC324445
Remote Similarity	0.6051	NPC172937
Remote Similarity	0.6051	NPC477156
Remote Similarity	0.6051	NPC477157
Remote Similarity	0.6051	NPC84317
Remote Similarity	0.6051	NPC94167
Remote Similarity	0.605	NPC173991
Remote Similarity	0.604	NPC301760
Remote Similarity	0.6039	NPC37548
Remote Similarity	0.6026	NPC20144
Remote Similarity	0.6016	NPC25565
Remote Similarity	0.6015	NPC57051
Remote Similarity	0.6014	NPC103292
Remote Similarity	0.6013	NPC129721
Remote Similarity	0.6	NPC470544
Remote Similarity	0.6	NPC313673
Remote Similarity	0.6	NPC323726
Remote Similarity	0.6	NPC33421
Remote Similarity	0.6	NPC256893
Remote Similarity	0.6	NPC172128
Remote Similarity	0.6	NPC66936
Remote Similarity	0.6	NPC125416
Remote Similarity	0.5987	NPC242556
Remote Similarity	0.5986	NPC169625
Remote Similarity	0.5986	NPC202957
Remote Similarity	0.5985	NPC54102
Remote Similarity	0.5985	NPC162689
Remote Similarity	0.5984	NPC7067
Remote Similarity	0.5976	NPC85482
Remote Similarity	0.5975	NPC154478
Remote Similarity	0.5972	NPC316746
Remote Similarity	0.597	NPC246904
Remote Similarity	0.5968	NPC473501
Remote Similarity	0.5968	NPC475439
Remote Similarity	0.5966	NPC12429
Remote Similarity	0.5966	NPC262393
Remote Similarity	0.596	NPC478040
Remote Similarity	0.5957	NPC52764
Remote Similarity	0.5957	NPC476322
Remote Similarity	0.5957	NPC122718
Remote Similarity	0.5957	NPC79698
Remote Similarity	0.5956	NPC476566
Remote Similarity	0.5956	NPC470545
Remote Similarity	0.5948	NPC134825
Remote Similarity	0.5944	NPC101372
Remote Similarity	0.5944	NPC471313
Remote Similarity	0.5944	NPC471311
Remote Similarity	0.5942	NPC179605
Remote Similarity	0.5942	NPC279385
Remote Similarity	0.5938	NPC275467
Remote Similarity	0.5938	NPC68650
Remote Similarity	0.5935	NPC161972
Remote Similarity	0.5935	NPC303045
Remote Similarity	0.5935	NPC187951
Remote Similarity	0.5933	NPC471574
Remote Similarity	0.5932	NPC258046
Remote Similarity	0.5931	NPC194857
Remote Similarity	0.5931	NPC32858
Remote Similarity	0.5924	NPC471132
Remote Similarity	0.5915	NPC477937
Remote Similarity	0.5912	NPC240136
Remote Similarity	0.5912	NPC471402
Remote Similarity	0.5912	NPC470546
Remote Similarity	0.5912	NPC297486
Remote Similarity	0.5909	NPC129042
Remote Similarity	0.5906	NPC150259
Remote Similarity	0.5903	NPC89490
Remote Similarity	0.5899	NPC215519

Drug Structure

NPD6660 OpenBabel08211710072D 32 33 0 0 0 0 0 0 0 0999 V2000 -3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 5.5000 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 4.0000 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 -2.5981 2.5000 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 -4.3301 -0.5000 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 0.0000 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 -2.5981 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 -5.1962 -2.0000 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 -4.3301 -1.5000 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 -0.0000 -2.0000 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 0.0000 0.0000 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 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 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 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 20 2 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 24 1 0 0 0 0 16 30 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 29 2 3 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000982
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	430.28
ALogP	1.5318
MLogP	3.77
XLogP	11.552
HDA	3
HBD	1
Rotatable Bonds	19
TPSA	35.83
RO5 Violation	2