NPASS drugs

Drug Information

Drug ID:	NPD7297
Drug Name:	PF-232798
Molecular Formula:	C29H40FN5O2
Canonical SMILES:	Fc1cccc(c1)[C@@H](N=C(O)C)CCN1[C@@H]2CC[C@H]1C[C@H](C2)n1c(C)nc2c1CN(CC2)C(=O)C(C)C
Standard InCHI:	InChI=1S/C29H40FN5O2/c1-18(2)29(37)33-12-10-27-28(17-33)35(19(3)31-27)25-15-23-8-9-24(16-25)34(23)13-11-26(32-20(4)36)21-6-5-7-22(30)14-21/h5-7,14,18,23-26H,8-13,15-17H2,1-4H3,(H,32,36)/t23-,24+,25+,26-/m0/s1
Standard InCHIKey:	XCPQLCCLWXMOHR-QUMGSSFMSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7297

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	322
0.1-0.2	2865
0.2-0.3	15713
0.3-0.4	7781
0.4-0.5	2345
0.5-0.6	1627
0.6-0.7	234
0.7-0.8	3
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	0.7168	NPC469975
Intermediate Similarity	0.7143	NPC317054
Intermediate Similarity	0.7085	NPC71238
Remote Similarity	0.698	NPC54981
Remote Similarity	0.6931	NPC476341
Remote Similarity	0.6893	NPC476219
Remote Similarity	0.6821	NPC280638
Remote Similarity	0.6814	NPC242923
Remote Similarity	0.6812	NPC238945
Remote Similarity	0.6811	NPC161861
Remote Similarity	0.6705	NPC114209
Remote Similarity	0.6703	NPC194881
Remote Similarity	0.6698	NPC69843
Remote Similarity	0.6667	NPC478182
Remote Similarity	0.6667	NPC282531
Remote Similarity	0.6632	NPC16659
Remote Similarity	0.6612	NPC478185
Remote Similarity	0.6611	NPC476297
Remote Similarity	0.6611	NPC120070
Remote Similarity	0.6595	NPC56233
Remote Similarity	0.6588	NPC308906
Remote Similarity	0.6579	NPC265710
Remote Similarity	0.6554	NPC478186
Remote Similarity	0.6548	NPC471386
Remote Similarity	0.6546	NPC17273
Remote Similarity	0.6546	NPC135601
Remote Similarity	0.6546	NPC141612
Remote Similarity	0.6535	NPC469308
Remote Similarity	0.6528	NPC323244
Remote Similarity	0.6503	NPC293487
Remote Similarity	0.6497	NPC470440
Remote Similarity	0.6486	NPC478184
Remote Similarity	0.6477	NPC20144
Remote Similarity	0.6462	NPC478077
Remote Similarity	0.6458	NPC15840
Remote Similarity	0.6457	NPC238499
Remote Similarity	0.6452	NPC2165
Remote Similarity	0.6452	NPC195507
Remote Similarity	0.644	NPC473380
Remote Similarity	0.644	NPC240088
Remote Similarity	0.6439	NPC473376
Remote Similarity	0.6429	NPC282247
Remote Similarity	0.6425	NPC116555
Remote Similarity	0.6417	NPC478183
Remote Similarity	0.6416	NPC167285
Remote Similarity	0.6416	NPC76544
Remote Similarity	0.6416	NPC226184
Remote Similarity	0.6413	NPC475990
Remote Similarity	0.6413	NPC474880
Remote Similarity	0.6413	NPC221786
Remote Similarity	0.6409	NPC328924
Remote Similarity	0.6398	NPC21174
Remote Similarity	0.6398	NPC271797
Remote Similarity	0.6396	NPC213629
Remote Similarity	0.6396	NPC472289
Remote Similarity	0.6392	NPC471609
Remote Similarity	0.6381	NPC471603
Remote Similarity	0.6379	NPC65408
Remote Similarity	0.6378	NPC229173
Remote Similarity	0.6374	NPC281094
Remote Similarity	0.6373	NPC91179
Remote Similarity	0.6373	NPC24864
Remote Similarity	0.6373	NPC54537
Remote Similarity	0.6368	NPC177996
Remote Similarity	0.6368	NPC147983
Remote Similarity	0.6359	NPC472119
Remote Similarity	0.6359	NPC21429
Remote Similarity	0.6358	NPC476566
Remote Similarity	0.6358	NPC471123
Remote Similarity	0.6354	NPC40070
Remote Similarity	0.6354	NPC14325
Remote Similarity	0.6354	NPC28848
Remote Similarity	0.6351	NPC158055
Remote Similarity	0.6349	NPC32534
Remote Similarity	0.6349	NPC91895
Remote Similarity	0.6343	NPC253987
Remote Similarity	0.6335	NPC469938
Remote Similarity	0.6332	NPC473763
Remote Similarity	0.6332	NPC117244
Remote Similarity	0.6324	NPC300238
Remote Similarity	0.6322	NPC216159
Remote Similarity	0.6319	NPC472260
Remote Similarity	0.6316	NPC105758
Remote Similarity	0.6316	NPC476688
Remote Similarity	0.6316	NPC476686
Remote Similarity	0.6313	NPC476817
Remote Similarity	0.6313	NPC204141
Remote Similarity	0.6308	NPC470205
Remote Similarity	0.6302	NPC280852
Remote Similarity	0.6302	NPC472122
Remote Similarity	0.6302	NPC24594
Remote Similarity	0.6294	NPC94752
Remote Similarity	0.6292	NPC42483
Remote Similarity	0.6291	NPC470731
Remote Similarity	0.629	NPC68650
Remote Similarity	0.629	NPC255229
Remote Similarity	0.629	NPC81229
Remote Similarity	0.6284	NPC19170
Remote Similarity	0.6279	NPC250178
Remote Similarity	0.6276	NPC472294
Remote Similarity	0.6276	NPC470003
Remote Similarity	0.6269	NPC64436
Remote Similarity	0.6269	NPC326575
Remote Similarity	0.6267	NPC327095
Remote Similarity	0.6267	NPC312942
Remote Similarity	0.6264	NPC66936
Remote Similarity	0.6263	NPC472323
Remote Similarity	0.6262	NPC267811
Remote Similarity	0.6257	NPC470203
Remote Similarity	0.6256	NPC477891
Remote Similarity	0.6256	NPC320968
Remote Similarity	0.6243	NPC109787
Remote Similarity	0.6243	NPC470111
Remote Similarity	0.6239	NPC40455
Remote Similarity	0.6237	NPC248462
Remote Similarity	0.6237	NPC12649
Remote Similarity	0.623	NPC470233
Remote Similarity	0.6224	NPC143533
Remote Similarity	0.6216	NPC160666
Remote Similarity	0.6215	NPC88097
Remote Similarity	0.6215	NPC104483
Remote Similarity	0.6211	NPC278874
Remote Similarity	0.6205	NPC187827
Remote Similarity	0.6205	NPC314281
Remote Similarity	0.6205	NPC472105
Remote Similarity	0.6205	NPC40530
Remote Similarity	0.6203	NPC470204
Remote Similarity	0.6199	NPC297862
Remote Similarity	0.6198	NPC208060
Remote Similarity	0.6197	NPC54744
Remote Similarity	0.6193	NPC469560
Remote Similarity	0.6193	NPC228835
Remote Similarity	0.6193	NPC258480
Remote Similarity	0.6186	NPC12100
Remote Similarity	0.6183	NPC18308
Remote Similarity	0.6183	NPC472832
Remote Similarity	0.6181	NPC17059
Remote Similarity	0.618	NPC476521
Remote Similarity	0.6178	NPC474897
Remote Similarity	0.6173	NPC113626
Remote Similarity	0.6171	NPC296437
Remote Similarity	0.6171	NPC115595
Remote Similarity	0.617	NPC225018
Remote Similarity	0.6169	NPC472097
Remote Similarity	0.6162	NPC79062
Remote Similarity	0.6162	NPC308931
Remote Similarity	0.6162	NPC99939
Remote Similarity	0.6162	NPC472107
Remote Similarity	0.6158	NPC476433
Remote Similarity	0.6158	NPC476528
Remote Similarity	0.6157	NPC467439
Remote Similarity	0.6154	NPC21605
Remote Similarity	0.6154	NPC11126
Remote Similarity	0.6154	NPC133261
Remote Similarity	0.615	NPC276085
Remote Similarity	0.6146	NPC473640
Remote Similarity	0.6146	NPC171317
Remote Similarity	0.6145	NPC277157
Remote Similarity	0.6142	NPC472104
Remote Similarity	0.6142	NPC472109
Remote Similarity	0.6142	NPC472110
Remote Similarity	0.614	NPC470732
Remote Similarity	0.6138	NPC476446
Remote Similarity	0.6138	NPC78375
Remote Similarity	0.6138	NPC469813
Remote Similarity	0.6138	NPC476118
Remote Similarity	0.6136	NPC35761
Remote Similarity	0.6131	NPC66210
Remote Similarity	0.6129	NPC136924
Remote Similarity	0.6126	NPC317430
Remote Similarity	0.6124	NPC474986
Remote Similarity	0.6124	NPC476013
Remote Similarity	0.6124	NPC476522
Remote Similarity	0.6117	NPC100321
Remote Similarity	0.6117	NPC293917
Remote Similarity	0.6114	NPC472123
Remote Similarity	0.6111	NPC476408
Remote Similarity	0.6108	NPC472833
Remote Similarity	0.6103	NPC234987
Remote Similarity	0.6096	NPC222029
Remote Similarity	0.6094	NPC65080
Remote Similarity	0.6092	NPC471322
Remote Similarity	0.6091	NPC144114
Remote Similarity	0.6089	NPC129909
Remote Similarity	0.6082	NPC469529
Remote Similarity	0.6081	NPC107160
Remote Similarity	0.6081	NPC476491
Remote Similarity	0.608	NPC133003
Remote Similarity	0.608	NPC307396
Remote Similarity	0.6077	NPC317701
Remote Similarity	0.6075	NPC6865
Remote Similarity	0.6075	NPC153980
Remote Similarity	0.6073	NPC474896
Remote Similarity	0.6073	NPC49217
Remote Similarity	0.6073	NPC17305
Remote Similarity	0.607	NPC175474
Remote Similarity	0.6068	NPC474389
Remote Similarity	0.6058	NPC475506
Remote Similarity	0.6056	NPC63157
Remote Similarity	0.6056	NPC473868

Drug Structure

NPD7297 OpenBabel08211711362D 38 42 0 0 1 0 0 0 0 0999 V2000 -2.1930 -2.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5943 -3.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 1.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 0.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -0.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 1.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 0.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -0.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 -1.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 -1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 -1.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 -1.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 1.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 -0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 0.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -2.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5721 -0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9342 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 0.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4026 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 -0.1370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1380 -1.4460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2072 -0.1952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9161 -0.3235 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9257 -1.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 0.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 2.8411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 0.0832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 -0.3008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 -1.1370 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 4.8477 1.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 1.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9522 2.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 21 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 28 1 0 0 0 0 17 33 1 0 0 0 0 18 29 1 0 0 0 0 19 31 2 0 0 0 0 19 35 1 0 0 0 0 20 32 2 3 0 0 0 20 36 1 0 0 0 0 21 26 1 0 0 0 0 22 30 1 0 0 0 0 23 8 1 6 0 0 0 23 34 1 0 0 0 0 24 9 1 6 0 0 0 24 34 1 0 0 0 0 25 15 1 1 0 0 0 25 35 1 0 0 0 0 26 11 1 1 0 0 0 26 32 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 35 1 0 0 0 0 29 33 1 0 0 0 0 29 37 2 0 0 0 0 36 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002938
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	509.32
ALogP	-1.4217
MLogP	3.77
XLogP	4.735
HDA	7
HBD	1
Rotatable Bonds	14
TPSA	73.96
RO5 Violation	0