NPASS drugs

Drug Information

Drug ID:	NPD3066
Drug Name:	Pf-03654746
Molecular Formula:	C18H24F2N2O
Canonical SMILES:	CCN=C([C@@H]1C[C@](C1)(F)c1ccc(c(c1)F)CN1CCCC1)O
Standard InCHI:	InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-
Standard InCHIKey:	SXMBKHYDZOCBMT-PPUGGXLSSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3066

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	119
0.1-0.2	817
0.2-0.3	4112
0.3-0.4	14877
0.4-0.5	8425
0.5-0.6	2249
0.6-0.7	261
0.7-0.8	29
0.8-0.85	1
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	0.819	NPC471309
Intermediate Similarity	0.7981	NPC470877
Intermediate Similarity	0.7905	NPC159178
Intermediate Similarity	0.7905	NPC209764
Intermediate Similarity	0.7905	NPC121872
Intermediate Similarity	0.7905	NPC141139
Intermediate Similarity	0.7905	NPC74936
Intermediate Similarity	0.7905	NPC471307
Intermediate Similarity	0.7905	NPC78041
Intermediate Similarity	0.7387	NPC25565
Intermediate Similarity	0.7321	NPC475439
Intermediate Similarity	0.7321	NPC473501
Intermediate Similarity	0.7297	NPC161972
Intermediate Similarity	0.7297	NPC303045
Intermediate Similarity	0.7248	NPC316108
Intermediate Similarity	0.7155	NPC471317
Intermediate Similarity	0.7155	NPC471310
Intermediate Similarity	0.7143	NPC58674
Intermediate Similarity	0.713	NPC473031
Intermediate Similarity	0.713	NPC471638
Intermediate Similarity	0.7119	NPC474973
Intermediate Similarity	0.7119	NPC130898
Intermediate Similarity	0.7119	NPC474804
Intermediate Similarity	0.7091	NPC172128
Intermediate Similarity	0.7064	NPC12429
Intermediate Similarity	0.7034	NPC143516
Intermediate Similarity	0.7027	NPC226438
Intermediate Similarity	0.7018	NPC311242
Intermediate Similarity	0.7009	NPC202613
Intermediate Similarity	0.7008	NPC476990
Remote Similarity	0.6957	NPC243162
Remote Similarity	0.6953	NPC202521
Remote Similarity	0.6949	NPC194390
Remote Similarity	0.6949	NPC88267
Remote Similarity	0.6949	NPC224610
Remote Similarity	0.6949	NPC113326
Remote Similarity	0.6899	NPC252878
Remote Similarity	0.6875	NPC245259
Remote Similarity	0.6855	NPC276949
Remote Similarity	0.6855	NPC35850
Remote Similarity	0.6846	NPC46427
Remote Similarity	0.6846	NPC6975
Remote Similarity	0.6838	NPC469457
Remote Similarity	0.6825	NPC470544
Remote Similarity	0.68	NPC33742
Remote Similarity	0.6783	NPC471319
Remote Similarity	0.6783	NPC471320
Remote Similarity	0.6772	NPC470545
Remote Similarity	0.6744	NPC200964
Remote Similarity	0.6731	NPC271642
Remote Similarity	0.6729	NPC231986
Remote Similarity	0.6719	NPC470546
Remote Similarity	0.6694	NPC327481
Remote Similarity	0.6667	NPC14326
Remote Similarity	0.6641	NPC109151
Remote Similarity	0.6635	NPC98976
Remote Similarity	0.6614	NPC101139
Remote Similarity	0.6613	NPC474149
Remote Similarity	0.6607	NPC325441
Remote Similarity	0.6606	NPC104070
Remote Similarity	0.6593	NPC473322
Remote Similarity	0.6585	NPC473676
Remote Similarity	0.6581	NPC33168
Remote Similarity	0.6579	NPC470926
Remote Similarity	0.6577	NPC203076
Remote Similarity	0.6565	NPC71684
Remote Similarity	0.6562	NPC315276
Remote Similarity	0.6562	NPC285926
Remote Similarity	0.6562	NPC14672
Remote Similarity	0.6557	NPC274089
Remote Similarity	0.6557	NPC191215
Remote Similarity	0.6544	NPC300315
Remote Similarity	0.6535	NPC470550
Remote Similarity	0.6535	NPC471318
Remote Similarity	0.6508	NPC474584
Remote Similarity	0.6496	NPC255447
Remote Similarity	0.6496	NPC130309
Remote Similarity	0.6493	NPC101719
Remote Similarity	0.6491	NPC258627
Remote Similarity	0.6484	NPC188010
Remote Similarity	0.6481	NPC192623
Remote Similarity	0.6475	NPC474695
Remote Similarity	0.6471	NPC12730
Remote Similarity	0.6462	NPC264580
Remote Similarity	0.6446	NPC178681
Remote Similarity	0.6441	NPC472258
Remote Similarity	0.6439	NPC316896
Remote Similarity	0.6438	NPC472100
Remote Similarity	0.6434	NPC239357
Remote Similarity	0.6434	NPC468984
Remote Similarity	0.6423	NPC226662
Remote Similarity	0.6423	NPC231705
Remote Similarity	0.6418	NPC222466
Remote Similarity	0.6418	NPC22746
Remote Similarity	0.6417	NPC214200
Remote Similarity	0.6417	NPC228400
Remote Similarity	0.6414	NPC472103
Remote Similarity	0.641	NPC108339
Remote Similarity	0.6406	NPC205652
Remote Similarity	0.6403	NPC287401
Remote Similarity	0.64	NPC258056
Remote Similarity	0.6397	NPC478079
Remote Similarity	0.6372	NPC198747
Remote Similarity	0.6364	NPC17388
Remote Similarity	0.6364	NPC160120
Remote Similarity	0.6364	NPC53596
Remote Similarity	0.6364	NPC471308
Remote Similarity	0.6364	NPC289330
Remote Similarity	0.6357	NPC317254
Remote Similarity	0.6349	NPC319579
Remote Similarity	0.6343	NPC471314
Remote Similarity	0.6343	NPC471315
Remote Similarity	0.6341	NPC211551
Remote Similarity	0.6339	NPC3210
Remote Similarity	0.6336	NPC314992
Remote Similarity	0.6336	NPC310467
Remote Similarity	0.6325	NPC476483
Remote Similarity	0.6325	NPC469330
Remote Similarity	0.6311	NPC164859
Remote Similarity	0.6308	NPC2265
Remote Similarity	0.6304	NPC200589
Remote Similarity	0.6299	NPC475013
Remote Similarity	0.6296	NPC12857
Remote Similarity	0.629	NPC45033
Remote Similarity	0.629	NPC471447
Remote Similarity	0.6286	NPC3202
Remote Similarity	0.6283	NPC243166
Remote Similarity	0.6279	NPC118202
Remote Similarity	0.6277	NPC476950
Remote Similarity	0.6277	NPC319766
Remote Similarity	0.627	NPC292758
Remote Similarity	0.627	NPC65855
Remote Similarity	0.6269	NPC291027
Remote Similarity	0.6269	NPC317474
Remote Similarity	0.6269	NPC213126
Remote Similarity	0.6269	NPC84281
Remote Similarity	0.6269	NPC169485
Remote Similarity	0.6268	NPC471265
Remote Similarity	0.6268	NPC471264
Remote Similarity	0.626	NPC254088
Remote Similarity	0.626	NPC169328
Remote Similarity	0.625	NPC169016
Remote Similarity	0.625	NPC263493
Remote Similarity	0.625	NPC269398
Remote Similarity	0.6241	NPC478015
Remote Similarity	0.6241	NPC326232
Remote Similarity	0.6241	NPC132847
Remote Similarity	0.6241	NPC478016
Remote Similarity	0.6241	NPC478014
Remote Similarity	0.6241	NPC248283
Remote Similarity	0.624	NPC142297
Remote Similarity	0.6232	NPC278451
Remote Similarity	0.6232	NPC471311
Remote Similarity	0.6232	NPC471313
Remote Similarity	0.623	NPC329375
Remote Similarity	0.623	NPC239854
Remote Similarity	0.6222	NPC283130
Remote Similarity	0.6222	NPC474082
Remote Similarity	0.6222	NPC472415
Remote Similarity	0.6222	NPC328683
Remote Similarity	0.6222	NPC175726
Remote Similarity	0.6216	NPC264589
Remote Similarity	0.6214	NPC325479
Remote Similarity	0.6212	NPC237420
Remote Similarity	0.621	NPC476198
Remote Similarity	0.6207	NPC161069
Remote Similarity	0.6207	NPC78154
Remote Similarity	0.6204	NPC278097
Remote Similarity	0.6202	NPC476048
Remote Similarity	0.6195	NPC474354
Remote Similarity	0.6194	NPC68650
Remote Similarity	0.619	NPC164802
Remote Similarity	0.6187	NPC314431
Remote Similarity	0.6186	NPC474974
Remote Similarity	0.6186	NPC322040
Remote Similarity	0.6179	NPC178902
Remote Similarity	0.6172	NPC329011
Remote Similarity	0.6165	NPC283760
Remote Similarity	0.6164	NPC476978
Remote Similarity	0.6154	NPC220596
Remote Similarity	0.6149	NPC116519
Remote Similarity	0.6148	NPC155847
Remote Similarity	0.6148	NPC289381
Remote Similarity	0.6147	NPC224544
Remote Similarity	0.614	NPC258046
Remote Similarity	0.614	NPC474211
Remote Similarity	0.614	NPC93843
Remote Similarity	0.6138	NPC476989
Remote Similarity	0.6136	NPC192209
Remote Similarity	0.6134	NPC329430
Remote Similarity	0.6131	NPC474926
Remote Similarity	0.6131	NPC472414
Remote Similarity	0.6129	NPC275467
Remote Similarity	0.6127	NPC141050
Remote Similarity	0.6127	NPC184437
Remote Similarity	0.6122	NPC315266
Remote Similarity	0.6122	NPC5620
Remote Similarity	0.6119	NPC45777
Remote Similarity	0.6119	NPC321133
Remote Similarity	0.6119	NPC80150

Drug Structure

NPD3066 OpenBabel08211702562D 24 26 0 0 1 0 0 0 0 0999 V2000 -3.3461 -0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -1.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 -0.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 0.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5585 1.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4144 0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 2.2247 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 4.8637 2.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 1.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9659 1.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 2.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4495 3.4495 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 1.9659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -0.4483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 1.3282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -1.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 -2.3801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 7 22 1 0 0 0 0 8 22 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 6 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 2 3 0 0 0 17 23 1 0 0 0 0 18 20 1 1 0 0 0 23 24 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	322.19
ALogP	0.1735
MLogP	2.89
XLogP	3.513
HDA	3
HBD	1
Rotatable Bonds	9
TPSA	35.83
RO5 Violation	0