NPASS drugs

Drug Information

Drug ID:	NPD6136
Drug Name:	Bms-777607
Molecular Formula:	C25H19ClF2N4O4
Canonical SMILES:	CCOc1ccn(c(=O)c1C(=Nc1ccc(c(c1)F)Oc1cc[nH]c(=N)c1Cl)O)c1ccc(cc1)F
Standard InCHI:	InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33)
Standard InCHIKey:	VNBRGSXVFBYQNN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6136

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	195
0.1-0.2	2524
0.2-0.3	9722
0.3-0.4	3531
0.4-0.5	12343
0.5-0.6	2465
0.6-0.7	109
0.7-0.8	1
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	0.7143	NPC315257
Remote Similarity	0.6749	NPC198401
Remote Similarity	0.6635	NPC214368
Remote Similarity	0.6598	NPC471648
Remote Similarity	0.6567	NPC262725
Remote Similarity	0.6503	NPC260601
Remote Similarity	0.6452	NPC316181
Remote Similarity	0.6452	NPC74562
Remote Similarity	0.6452	NPC151781
Remote Similarity	0.6425	NPC128115
Remote Similarity	0.6415	NPC473460
Remote Similarity	0.6402	NPC471132
Remote Similarity	0.6402	NPC16249
Remote Similarity	0.6393	NPC476462
Remote Similarity	0.6384	NPC231382
Remote Similarity	0.6377	NPC471825
Remote Similarity	0.6374	NPC47986
Remote Similarity	0.6368	NPC311357
Remote Similarity	0.6359	NPC475411
Remote Similarity	0.6359	NPC471652
Remote Similarity	0.6344	NPC9373
Remote Similarity	0.634	NPC139506
Remote Similarity	0.634	NPC292143
Remote Similarity	0.6321	NPC93653
Remote Similarity	0.6311	NPC283207
Remote Similarity	0.6278	NPC297584
Remote Similarity	0.6269	NPC301163
Remote Similarity	0.6256	NPC469831
Remote Similarity	0.625	NPC250476
Remote Similarity	0.6237	NPC231862
Remote Similarity	0.6224	NPC254700
Remote Similarity	0.6222	NPC208022
Remote Similarity	0.6209	NPC13826
Remote Similarity	0.6209	NPC314948
Remote Similarity	0.6209	NPC138365
Remote Similarity	0.6209	NPC209195
Remote Similarity	0.6207	NPC116096
Remote Similarity	0.6205	NPC133470
Remote Similarity	0.6205	NPC289776
Remote Similarity	0.6205	NPC191863
Remote Similarity	0.6202	NPC92803
Remote Similarity	0.6197	NPC127178
Remote Similarity	0.6193	NPC314861
Remote Similarity	0.6193	NPC127362
Remote Similarity	0.6184	NPC18890
Remote Similarity	0.6184	NPC157931
Remote Similarity	0.6183	NPC308197
Remote Similarity	0.6175	NPC77992
Remote Similarity	0.6157	NPC473422
Remote Similarity	0.6154	NPC320064
Remote Similarity	0.6154	NPC29650
Remote Similarity	0.6154	NPC264782
Remote Similarity	0.6154	NPC274441
Remote Similarity	0.6154	NPC474059
Remote Similarity	0.614	NPC295898
Remote Similarity	0.6132	NPC478049
Remote Similarity	0.6129	NPC477161
Remote Similarity	0.6124	NPC218323
Remote Similarity	0.6122	NPC199737
Remote Similarity	0.6122	NPC57105
Remote Similarity	0.6119	NPC471561
Remote Similarity	0.6117	NPC313886
Remote Similarity	0.6117	NPC235194
Remote Similarity	0.6114	NPC230313
Remote Similarity	0.6108	NPC204156
Remote Similarity	0.6101	NPC471155
Remote Similarity	0.6096	NPC473449
Remote Similarity	0.6087	NPC150308
Remote Similarity	0.6077	NPC174629
Remote Similarity	0.6075	NPC189724
Remote Similarity	0.6075	NPC83289
Remote Similarity	0.6075	NPC212850
Remote Similarity	0.6073	NPC270241
Remote Similarity	0.607	NPC73280
Remote Similarity	0.6068	NPC469829
Remote Similarity	0.6061	NPC299582
Remote Similarity	0.6061	NPC471130
Remote Similarity	0.6059	NPC127082
Remote Similarity	0.6058	NPC469830
Remote Similarity	0.6055	NPC225400
Remote Similarity	0.6054	NPC314817
Remote Similarity	0.6054	NPC66191
Remote Similarity	0.6054	NPC316297
Remote Similarity	0.6053	NPC245974
Remote Similarity	0.6049	NPC288305
Remote Similarity	0.6047	NPC138830
Remote Similarity	0.6044	NPC248601
Remote Similarity	0.6043	NPC257851
Remote Similarity	0.6041	NPC88970
Remote Similarity	0.6039	NPC315542
Remote Similarity	0.6038	NPC243626
Remote Similarity	0.6032	NPC247298
Remote Similarity	0.6028	NPC100863
Remote Similarity	0.6027	NPC478075
Remote Similarity	0.6027	NPC472538
Remote Similarity	0.6027	NPC470786
Remote Similarity	0.6022	NPC200555
Remote Similarity	0.6022	NPC196026
Remote Similarity	0.6021	NPC242000
Remote Similarity	0.602	NPC85482
Remote Similarity	0.6019	NPC473004
Remote Similarity	0.6019	NPC471785
Remote Similarity	0.6017	NPC471762
Remote Similarity	0.6017	NPC66777
Remote Similarity	0.6011	NPC168750
Remote Similarity	0.6	NPC10730
Remote Similarity	0.6	NPC126556
Remote Similarity	0.6	NPC10875
Remote Similarity	0.6	NPC471195
Remote Similarity	0.6	NPC471196
Remote Similarity	0.5991	NPC52801
Remote Similarity	0.599	NPC307640
Remote Similarity	0.5989	NPC476685
Remote Similarity	0.5989	NPC476687
Remote Similarity	0.5989	NPC476689
Remote Similarity	0.5982	NPC50562
Remote Similarity	0.5981	NPC232872
Remote Similarity	0.598	NPC220560
Remote Similarity	0.598	NPC70172
Remote Similarity	0.598	NPC14849
Remote Similarity	0.5979	NPC473804
Remote Similarity	0.5973	NPC477160
Remote Similarity	0.597	NPC471778
Remote Similarity	0.5968	NPC476475
Remote Similarity	0.5967	NPC471306
Remote Similarity	0.5967	NPC471321
Remote Similarity	0.5962	NPC473007
Remote Similarity	0.5956	NPC471953
Remote Similarity	0.5956	NPC67658
Remote Similarity	0.5955	NPC315632
Remote Similarity	0.5952	NPC110741
Remote Similarity	0.5951	NPC131450
Remote Similarity	0.5951	NPC182057
Remote Similarity	0.5951	NPC147298
Remote Similarity	0.5947	NPC168209
Remote Similarity	0.5947	NPC119569
Remote Similarity	0.5946	NPC237227
Remote Similarity	0.5946	NPC14390
Remote Similarity	0.5942	NPC314659
Remote Similarity	0.5941	NPC112336
Remote Similarity	0.5941	NPC471604
Remote Similarity	0.5941	NPC474814
Remote Similarity	0.5939	NPC148124
Remote Similarity	0.5936	NPC14339
Remote Similarity	0.5931	NPC475607
Remote Similarity	0.5931	NPC290069
Remote Similarity	0.5931	NPC473432
Remote Similarity	0.5928	NPC329567
Remote Similarity	0.5928	NPC330683
Remote Similarity	0.5924	NPC266425
Remote Similarity	0.5924	NPC473008
Remote Similarity	0.5924	NPC184437
Remote Similarity	0.5924	NPC5630
Remote Similarity	0.5921	NPC472099
Remote Similarity	0.5919	NPC326333
Remote Similarity	0.5919	NPC242923
Remote Similarity	0.5917	NPC15987
Remote Similarity	0.5909	NPC19023
Remote Similarity	0.5909	NPC306366
Remote Similarity	0.5907	NPC144691
Remote Similarity	0.5905	NPC66083
Remote Similarity	0.5905	NPC248903
Remote Similarity	0.5905	NPC187145
Remote Similarity	0.5905	NPC473815
Remote Similarity	0.5904	NPC314113
Remote Similarity	0.5903	NPC303658
Remote Similarity	0.5902	NPC283152
Remote Similarity	0.5902	NPC474081
Remote Similarity	0.5901	NPC475133
Remote Similarity	0.59	NPC204179
Remote Similarity	0.5896	NPC129909
Remote Similarity	0.5896	NPC1820
Remote Similarity	0.5895	NPC99724
Remote Similarity	0.5894	NPC270301
Remote Similarity	0.5894	NPC197335
Remote Similarity	0.5893	NPC119722
Remote Similarity	0.5892	NPC470441
Remote Similarity	0.589	NPC41216
Remote Similarity	0.5888	NPC319320
Remote Similarity	0.5888	NPC287757
Remote Similarity	0.5885	NPC254798
Remote Similarity	0.5882	NPC158277
Remote Similarity	0.5882	NPC475594
Remote Similarity	0.5882	NPC328611
Remote Similarity	0.5882	NPC248862
Remote Similarity	0.5882	NPC198160
Remote Similarity	0.588	NPC194740
Remote Similarity	0.5879	NPC476231
Remote Similarity	0.5879	NPC230942
Remote Similarity	0.5879	NPC315498
Remote Similarity	0.5878	NPC189079
Remote Similarity	0.5877	NPC153923
Remote Similarity	0.5874	NPC474041
Remote Similarity	0.587	NPC243633
Remote Similarity	0.587	NPC175150
Remote Similarity	0.587	NPC274732
Remote Similarity	0.5869	NPC204970
Remote Similarity	0.5867	NPC473006
Remote Similarity	0.5867	NPC326027
Remote Similarity	0.5864	NPC47059

Drug Structure

NPD6136 OpenBabel08211709092D 39 42 0 0 0 0 0 0 0 0999 V2000 -1.7321 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 1.7321 -2.0000 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 -4.3301 -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 1.7321 -0.0000 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 -7.7942 -3.5000 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 -7.7942 -4.5000 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 -5.1962 0.0000 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 -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 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 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 -6.9282 -3.0000 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 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 -2.5981 -1.5000 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 -6.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 35 1 0 0 0 0 3 6 1 0 0 0 0 3 14 2 0 0 0 0 4 7 2 0 0 0 0 4 14 1 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 30 1 0 0 0 0 12 32 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 27 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 31 2 3 0 0 0 24 33 1 0 0 0 0 25 32 1 0 0 0 0 25 34 2 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 33 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC009048
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24794418
ChEBI
CAS Number

Drug Properties

Molecular Weight	512.11
ALogP	-0.0804
MLogP	3
XLogP	6.9
HDA	7
HBD	3
Rotatable Bonds	12
TPSA	107.24
RO5 Violation	1