NPASS drugs

Drug Information

Drug ID:	NPD6461
Drug Name:
Molecular Formula:	C26H23ClF7NO3
Canonical SMILES:	CCc1cc(ccc1Cl)Oc1cccc(c1)N(C[C@H](C(F)(F)F)O)Cc1cccc(c1)OC(C(F)F)(F)F
Standard InCHI:	InChI=1S/C26H23ClF7NO3/c1-2-17-12-20(9-10-22(17)27)37-19-7-4-6-18(13-19)35(15-23(36)25(30,31)32)14-16-5-3-8-21(11-16)38-26(33,34)24(28)29/h3-13,23-24,36H,2,14-15H2,1H3/t23-/m1/s1
Standard InCHIKey:	VHSPKQAESIGBIC-HSZRJFAPSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6461

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	265
0.1-0.2	1661
0.2-0.3	9712
0.3-0.4	3275
0.4-0.5	11326
0.5-0.6	4081
0.6-0.7	569
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	0.7	NPC315257
Remote Similarity	0.6959	NPC477186
Remote Similarity	0.6865	NPC70172
Remote Similarity	0.6842	NPC285941
Remote Similarity	0.6774	NPC24954
Remote Similarity	0.6769	NPC276674
Remote Similarity	0.6769	NPC33902
Remote Similarity	0.6751	NPC474059
Remote Similarity	0.6747	NPC255253
Remote Similarity	0.6684	NPC299582
Remote Similarity	0.6683	NPC473460
Remote Similarity	0.665	NPC232872
Remote Similarity	0.6649	NPC190461
Remote Similarity	0.6616	NPC320088
Remote Similarity	0.6613	NPC93653
Remote Similarity	0.6599	NPC262725
Remote Similarity	0.6598	NPC287588
Remote Similarity	0.6588	NPC172403
Remote Similarity	0.6582	NPC179704
Remote Similarity	0.6578	NPC230942
Remote Similarity	0.6578	NPC315498
Remote Similarity	0.657	NPC473422
Remote Similarity	0.6561	NPC233650
Remote Similarity	0.6557	NPC274026
Remote Similarity	0.6556	NPC185838
Remote Similarity	0.6554	NPC314682
Remote Similarity	0.6552	NPC472191
Remote Similarity	0.6548	NPC249405
Remote Similarity	0.6544	NPC148124
Remote Similarity	0.6537	NPC127178
Remote Similarity	0.6526	NPC134858
Remote Similarity	0.6524	NPC471561
Remote Similarity	0.6519	NPC245974
Remote Similarity	0.6517	NPC188163
Remote Similarity	0.6517	NPC328750
Remote Similarity	0.6517	NPC213206
Remote Similarity	0.6517	NPC473004
Remote Similarity	0.6517	NPC474915
Remote Similarity	0.6513	NPC70092
Remote Similarity	0.651	NPC477185
Remote Similarity	0.6507	NPC198160
Remote Similarity	0.6502	NPC162653
Remote Similarity	0.65	NPC247298
Remote Similarity	0.65	NPC474904
Remote Similarity	0.6498	NPC329830
Remote Similarity	0.6498	NPC99724
Remote Similarity	0.6495	NPC477187
Remote Similarity	0.6489	NPC92191
Remote Similarity	0.6489	NPC59028
Remote Similarity	0.6485	NPC78284
Remote Similarity	0.6485	NPC302001
Remote Similarity	0.6484	NPC476151
Remote Similarity	0.6484	NPC191376
Remote Similarity	0.6484	NPC321505
Remote Similarity	0.6484	NPC179825
Remote Similarity	0.6471	NPC247639
Remote Similarity	0.6471	NPC25084
Remote Similarity	0.6464	NPC130926
Remote Similarity	0.6458	NPC210140
Remote Similarity	0.6458	NPC471604
Remote Similarity	0.6458	NPC85482
Remote Similarity	0.6458	NPC150879
Remote Similarity	0.6452	NPC10730
Remote Similarity	0.6452	NPC10875
Remote Similarity	0.645	NPC328267
Remote Similarity	0.6448	NPC135538
Remote Similarity	0.6448	NPC24233
Remote Similarity	0.6448	NPC246587
Remote Similarity	0.6448	NPC147390
Remote Similarity	0.6448	NPC428
Remote Similarity	0.6448	NPC476571
Remote Similarity	0.6445	NPC469589
Remote Similarity	0.6443	NPC473432
Remote Similarity	0.6441	NPC231163
Remote Similarity	0.6441	NPC318591
Remote Similarity	0.6432	NPC127996
Remote Similarity	0.6425	NPC470925
Remote Similarity	0.6425	NPC248903
Remote Similarity	0.6418	NPC312531
Remote Similarity	0.6413	NPC103379
Remote Similarity	0.6413	NPC477565
Remote Similarity	0.6406	NPC240841
Remote Similarity	0.6406	NPC250846
Remote Similarity	0.6406	NPC256012
Remote Similarity	0.6406	NPC42549
Remote Similarity	0.6406	NPC268503
Remote Similarity	0.6406	NPC317272
Remote Similarity	0.6402	NPC217903
Remote Similarity	0.6398	NPC82285
Remote Similarity	0.6398	NPC133011
Remote Similarity	0.6393	NPC106295
Remote Similarity	0.6393	NPC51957
Remote Similarity	0.6393	NPC16107
Remote Similarity	0.6393	NPC476144
Remote Similarity	0.6393	NPC210437
Remote Similarity	0.6391	NPC471314
Remote Similarity	0.6391	NPC471315
Remote Similarity	0.639	NPC161804
Remote Similarity	0.6386	NPC1820
Remote Similarity	0.6385	NPC471532
Remote Similarity	0.6383	NPC301163
Remote Similarity	0.6383	NPC147091
Remote Similarity	0.6382	NPC473007
Remote Similarity	0.6381	NPC472111
Remote Similarity	0.638	NPC26928
Remote Similarity	0.6373	NPC230313
Remote Similarity	0.6372	NPC189661
Remote Similarity	0.6369	NPC212850
Remote Similarity	0.6369	NPC83289
Remote Similarity	0.6369	NPC189724
Remote Similarity	0.6368	NPC477160
Remote Similarity	0.6359	NPC17677
Remote Similarity	0.6359	NPC7467
Remote Similarity	0.6355	NPC116178
Remote Similarity	0.6354	NPC136860
Remote Similarity	0.6354	NPC169743
Remote Similarity	0.6354	NPC476567
Remote Similarity	0.6354	NPC128019
Remote Similarity	0.6351	NPC478075
Remote Similarity	0.6349	NPC129603
Remote Similarity	0.634	NPC73280
Remote Similarity	0.6337	NPC471593
Remote Similarity	0.633	NPC249797
Remote Similarity	0.633	NPC469817
Remote Similarity	0.633	NPC39701
Remote Similarity	0.633	NPC172765
Remote Similarity	0.633	NPC207757
Remote Similarity	0.633	NPC2413
Remote Similarity	0.633	NPC204828
Remote Similarity	0.633	NPC193949
Remote Similarity	0.633	NPC127674
Remote Similarity	0.633	NPC184026
Remote Similarity	0.633	NPC5238
Remote Similarity	0.633	NPC276588
Remote Similarity	0.633	NPC54379
Remote Similarity	0.633	NPC93593
Remote Similarity	0.633	NPC295691
Remote Similarity	0.633	NPC189266
Remote Similarity	0.633	NPC278799
Remote Similarity	0.633	NPC110416
Remote Similarity	0.6327	NPC283152
Remote Similarity	0.6327	NPC127082
Remote Similarity	0.6327	NPC2314
Remote Similarity	0.6326	NPC469592
Remote Similarity	0.6326	NPC321166
Remote Similarity	0.6326	NPC471080
Remote Similarity	0.6325	NPC56271
Remote Similarity	0.6324	NPC207824
Remote Similarity	0.6324	NPC60538
Remote Similarity	0.6318	NPC469830
Remote Similarity	0.6318	NPC66083
Remote Similarity	0.6318	NPC21425
Remote Similarity	0.6316	NPC221864
Remote Similarity	0.6305	NPC470483
Remote Similarity	0.6303	NPC476106
Remote Similarity	0.6302	NPC475393
Remote Similarity	0.6301	NPC274268
Remote Similarity	0.6298	NPC138830
Remote Similarity	0.6298	NPC67904
Remote Similarity	0.6296	NPC29647
Remote Similarity	0.6293	NPC243626
Remote Similarity	0.629	NPC151895
Remote Similarity	0.629	NPC192768
Remote Similarity	0.629	NPC220858
Remote Similarity	0.629	NPC97221
Remote Similarity	0.629	NPC88249
Remote Similarity	0.6286	NPC41216
Remote Similarity	0.6286	NPC162484
Remote Similarity	0.6283	NPC205255
Remote Similarity	0.6283	NPC119649
Remote Similarity	0.6283	NPC235143
Remote Similarity	0.6283	NPC271388
Remote Similarity	0.6283	NPC230956
Remote Similarity	0.628	NPC234933
Remote Similarity	0.6276	NPC168153
Remote Similarity	0.6275	NPC141915
Remote Similarity	0.6275	NPC280964
Remote Similarity	0.6275	NPC114335
Remote Similarity	0.627	NPC475959
Remote Similarity	0.6267	NPC471531
Remote Similarity	0.6263	NPC79328
Remote Similarity	0.6263	NPC315707
Remote Similarity	0.6263	NPC65490
Remote Similarity	0.6263	NPC148014
Remote Similarity	0.6263	NPC78359
Remote Similarity	0.6263	NPC5167
Remote Similarity	0.6263	NPC40389
Remote Similarity	0.6257	NPC81733
Remote Similarity	0.6257	NPC277669
Remote Similarity	0.6257	NPC76213
Remote Similarity	0.6257	NPC326316
Remote Similarity	0.6256	NPC82533
Remote Similarity	0.6256	NPC290759
Remote Similarity	0.6256	NPC137929
Remote Similarity	0.6256	NPC204908
Remote Similarity	0.6256	NPC473569
Remote Similarity	0.6256	NPC83198
Remote Similarity	0.6256	NPC470484
Remote Similarity	0.6256	NPC473008
Remote Similarity	0.6256	NPC288110

Drug Structure

NPD6461 OpenBabel08211710072D 39 41 0 0 1 0 0 0 0 0999 V2000 -2.5981 0.5000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 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 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 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 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 5.1962 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 1.7321 3.0000 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 3.5000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 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 6.0622 1.5000 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 4.3301 4.5000 0.0000 C 0 0 2 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 5.1962 5.0000 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 0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 5.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 5.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4282 3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9282 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 3.4641 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 16 1 0 0 0 0 6 18 1 0 0 0 0 7 19 2 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 20 2 0 0 0 0 10 22 2 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 35 1 0 0 0 0 17 22 1 0 0 0 0 18 35 1 0 0 0 0 19 37 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 27 1 0 0 0 0 23 15 1 1 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 26 38 1 0 0 0 0 36 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000507
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918520
ChEBI
CAS Number

Drug Properties

Molecular Weight	565.13
ALogP	2.9658
MLogP	3
XLogP	9.261
HDA	2
HBD	1
Rotatable Bonds	22
TPSA	41.93
RO5 Violation	2