NPASS drugs

Drug Information

Drug ID:	NPD4871
Drug Name:	Ph-797804
Molecular Formula:	C22H19BrF2N2O3
Canonical SMILES:	CN=C(c1ccc(c(c1)n1c(C)cc(c(c1=O)Br)OCc1ccc(cc1F)F)C)O
Standard InCHI:	InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
Standard InCHIKey:	KCAJXIDMCNPGHZ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4871

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	167
0.1-0.2	1203
0.2-0.3	5937
0.3-0.4	6987
0.4-0.5	12537
0.5-0.6	3771
0.6-0.7	281
0.7-0.8	7
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	0.7616	NPC250476
Intermediate Similarity	0.7532	NPC231382
Intermediate Similarity	0.7389	NPC184437
Intermediate Similarity	0.7365	NPC471132
Intermediate Similarity	0.7239	NPC308197
Intermediate Similarity	0.7151	NPC320064
Intermediate Similarity	0.7126	NPC242000
Remote Similarity	0.6954	NPC27904
Remote Similarity	0.6932	NPC471130
Remote Similarity	0.6914	NPC88970
Remote Similarity	0.6879	NPC325013
Remote Similarity	0.6851	NPC471743
Remote Similarity	0.6833	NPC307640
Remote Similarity	0.6832	NPC476687
Remote Similarity	0.6832	NPC476685
Remote Similarity	0.6832	NPC476689
Remote Similarity	0.6765	NPC254798
Remote Similarity	0.6727	NPC77992
Remote Similarity	0.6723	NPC476231
Remote Similarity	0.6707	NPC314113
Remote Similarity	0.6686	NPC315257
Remote Similarity	0.6685	NPC139506
Remote Similarity	0.6685	NPC292143
Remote Similarity	0.6667	NPC93653
Remote Similarity	0.6597	NPC92803
Remote Similarity	0.6579	NPC18890
Remote Similarity	0.6576	NPC475607
Remote Similarity	0.6573	NPC231862
Remote Similarity	0.6561	NPC262725
Remote Similarity	0.6543	NPC259098
Remote Similarity	0.6543	NPC197680
Remote Similarity	0.6541	NPC474081
Remote Similarity	0.6538	NPC469915
Remote Similarity	0.6536	NPC133470
Remote Similarity	0.6536	NPC191863
Remote Similarity	0.6536	NPC289776
Remote Similarity	0.6531	NPC32200
Remote Similarity	0.6524	NPC116096
Remote Similarity	0.6522	NPC475594
Remote Similarity	0.6517	NPC301163
Remote Similarity	0.6516	NPC147957
Remote Similarity	0.6503	NPC226662
Remote Similarity	0.6497	NPC10875
Remote Similarity	0.6497	NPC10730
Remote Similarity	0.6495	NPC198401
Remote Similarity	0.6494	NPC144691
Remote Similarity	0.648	NPC239954
Remote Similarity	0.6444	NPC57105
Remote Similarity	0.6443	NPC198673
Remote Similarity	0.6442	NPC101372
Remote Similarity	0.644	NPC473815
Remote Similarity	0.6439	NPC151781
Remote Similarity	0.6439	NPC316181
Remote Similarity	0.6439	NPC74562
Remote Similarity	0.6437	NPC237649
Remote Similarity	0.6437	NPC300596
Remote Similarity	0.6429	NPC314861
Remote Similarity	0.6421	NPC313886
Remote Similarity	0.6417	NPC475761
Remote Similarity	0.6417	NPC474041
Remote Similarity	0.6396	NPC168911
Remote Similarity	0.6396	NPC212213
Remote Similarity	0.6383	NPC475685
Remote Similarity	0.638	NPC476950
Remote Similarity	0.6368	NPC471742
Remote Similarity	0.6364	NPC211997
Remote Similarity	0.6364	NPC283152
Remote Similarity	0.6358	NPC474479
Remote Similarity	0.634	NPC129909
Remote Similarity	0.6339	NPC182131
Remote Similarity	0.6335	NPC49184
Remote Similarity	0.6325	NPC313466
Remote Similarity	0.6322	NPC9373
Remote Similarity	0.6321	NPC61435
Remote Similarity	0.6316	NPC186284
Remote Similarity	0.6316	NPC22082
Remote Similarity	0.631	NPC134586
Remote Similarity	0.631	NPC29650
Remote Similarity	0.6307	NPC288445
Remote Similarity	0.6302	NPC90415
Remote Similarity	0.6302	NPC291759
Remote Similarity	0.6302	NPC276674
Remote Similarity	0.6302	NPC33902
Remote Similarity	0.6284	NPC70172
Remote Similarity	0.6284	NPC299582
Remote Similarity	0.6283	NPC203635
Remote Similarity	0.6278	NPC26850
Remote Similarity	0.6277	NPC28848
Remote Similarity	0.6277	NPC14325
Remote Similarity	0.6272	NPC138365
Remote Similarity	0.6269	NPC295898
Remote Similarity	0.6257	NPC315051
Remote Similarity	0.6257	NPC472243
Remote Similarity	0.6256	NPC470483
Remote Similarity	0.6256	NPC128115
Remote Similarity	0.625	NPC316297
Remote Similarity	0.625	NPC314817
Remote Similarity	0.625	NPC127362
Remote Similarity	0.625	NPC66191
Remote Similarity	0.625	NPC37584
Remote Similarity	0.625	NPC133591
Remote Similarity	0.625	NPC19555
Remote Similarity	0.625	NPC127178
Remote Similarity	0.625	NPC322621
Remote Similarity	0.6243	NPC243673
Remote Similarity	0.6243	NPC148468
Remote Similarity	0.6243	NPC97380
Remote Similarity	0.6243	NPC263709
Remote Similarity	0.6243	NPC310403
Remote Similarity	0.6243	NPC63210
Remote Similarity	0.623	NPC189116
Remote Similarity	0.623	NPC476118
Remote Similarity	0.623	NPC243058
Remote Similarity	0.6225	NPC16249
Remote Similarity	0.6223	NPC84347
Remote Similarity	0.6223	NPC288943
Remote Similarity	0.6218	NPC194040
Remote Similarity	0.6218	NPC150308
Remote Similarity	0.6218	NPC38823
Remote Similarity	0.6218	NPC296163
Remote Similarity	0.6218	NPC207033
Remote Similarity	0.6215	NPC473449
Remote Similarity	0.6211	NPC70092
Remote Similarity	0.6211	NPC265383
Remote Similarity	0.6211	NPC85613
Remote Similarity	0.6205	NPC471195
Remote Similarity	0.6205	NPC174629
Remote Similarity	0.6205	NPC471196
Remote Similarity	0.6203	NPC298851
Remote Similarity	0.6203	NPC210415
Remote Similarity	0.6203	NPC293255
Remote Similarity	0.6203	NPC21752
Remote Similarity	0.6203	NPC181138
Remote Similarity	0.6203	NPC276993
Remote Similarity	0.6201	NPC26872
Remote Similarity	0.6198	NPC470003
Remote Similarity	0.6196	NPC52059
Remote Similarity	0.6196	NPC470069
Remote Similarity	0.6195	NPC207873
Remote Similarity	0.6195	NPC100573
Remote Similarity	0.6193	NPC470485
Remote Similarity	0.6193	NPC212799
Remote Similarity	0.6193	NPC471825
Remote Similarity	0.619	NPC285941
Remote Similarity	0.6188	NPC211525
Remote Similarity	0.6188	NPC52801
Remote Similarity	0.6188	NPC311357
Remote Similarity	0.6188	NPC153694
Remote Similarity	0.6186	NPC66083
Remote Similarity	0.6182	NPC218323
Remote Similarity	0.6181	NPC472191
Remote Similarity	0.6178	NPC260118
Remote Similarity	0.6175	NPC199737
Remote Similarity	0.617	NPC312872
Remote Similarity	0.6164	NPC192209
Remote Similarity	0.6163	NPC204156
Remote Similarity	0.6162	NPC278887
Remote Similarity	0.6158	NPC321211
Remote Similarity	0.6154	NPC291359
Remote Similarity	0.6154	NPC471122
Remote Similarity	0.6154	NPC320088
Remote Similarity	0.615	NPC471604
Remote Similarity	0.615	NPC158129
Remote Similarity	0.6149	NPC473922
Remote Similarity	0.6146	NPC311936
Remote Similarity	0.6146	NPC314297
Remote Similarity	0.6146	NPC315545
Remote Similarity	0.6146	NPC192939
Remote Similarity	0.6146	NPC215747
Remote Similarity	0.6145	NPC184161
Remote Similarity	0.6141	NPC313757
Remote Similarity	0.6138	NPC168153
Remote Similarity	0.6138	NPC150048
Remote Similarity	0.6138	NPC56618
Remote Similarity	0.6138	NPC203754
Remote Similarity	0.6138	NPC129624
Remote Similarity	0.6135	NPC471315
Remote Similarity	0.6135	NPC471314
Remote Similarity	0.6134	NPC311858
Remote Similarity	0.6126	NPC5167
Remote Similarity	0.6122	NPC5630
Remote Similarity	0.612	NPC143457
Remote Similarity	0.612	NPC235628
Remote Similarity	0.6119	NPC192674
Remote Similarity	0.6118	NPC300299
Remote Similarity	0.6118	NPC173295
Remote Similarity	0.6117	NPC34508
Remote Similarity	0.6117	NPC82548
Remote Similarity	0.6115	NPC187036
Remote Similarity	0.6114	NPC119579
Remote Similarity	0.6105	NPC315224
Remote Similarity	0.6105	NPC219848
Remote Similarity	0.61	NPC316282
Remote Similarity	0.61	NPC314948
Remote Similarity	0.6098	NPC313345
Remote Similarity	0.6098	NPC315638
Remote Similarity	0.6098	NPC314855
Remote Similarity	0.6098	NPC313796
Remote Similarity	0.6096	NPC477888
Remote Similarity	0.6094	NPC270301

Drug Structure

NPD4871 OpenBabel08211706322D 31 33 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.0000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 2.5981 -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 1.7321 0.0000 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 3.4641 1.0000 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 -0.5000 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 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 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 -3.4641 -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 0.8660 2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 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 -4.3301 -0.5000 0.0000 O 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 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 13 2 0 0 0 0 8 19 1 0 0 0 0 9 14 2 0 0 0 0 9 18 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 18 2 0 0 0 0 13 27 1 0 0 0 0 14 21 1 0 0 0 0 15 17 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 26 2 3 0 0 0 21 28 1 0 0 0 0 22 27 1 0 0 0 0 22 29 2 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002815
DrugBank	DB07941
ChEMBL	CHEMBL1088751
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	22049997
ChEBI	82715
CAS Number	586379-66-0

Drug Properties

Molecular Weight	476.05
ALogP	1.4427
MLogP	3
XLogP	5.506
HDA	5
HBD	1
Rotatable Bonds	12
TPSA	62.13
RO5 Violation	1