NPASS drugs

Drug Information

Drug ID:	NPD5802
Drug Name:	Chir-265
Molecular Formula:	C24H16F6N6O
Canonical SMILES:	Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2c1ccc(c2)Oc1ccnc(c1)c1[nH]cc(n1)C(F)(F)F
Standard InCHI:	InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
Standard InCHIKey:	YABJJWZLRMPFSI-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5802

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	813
0.1-0.2	10687
0.2-0.3	4103
0.3-0.4	10854
0.4-0.5	2473
0.5-0.6	1434
0.6-0.7	482
0.7-0.8	43
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	0.8043	NPC187145
Intermediate Similarity	0.7867	NPC471603
Intermediate Similarity	0.7682	NPC130570
Intermediate Similarity	0.7613	NPC316756
Intermediate Similarity	0.7544	NPC167860
Intermediate Similarity	0.7544	NPC123976
Intermediate Similarity	0.75	NPC39092
Intermediate Similarity	0.7479	NPC314954
Intermediate Similarity	0.7449	NPC30540
Intermediate Similarity	0.7422	NPC232727
Intermediate Similarity	0.7378	NPC176538
Intermediate Similarity	0.7362	NPC193267
Intermediate Similarity	0.7362	NPC213530
Intermediate Similarity	0.7344	NPC160666
Intermediate Similarity	0.7325	NPC285558
Intermediate Similarity	0.7301	NPC315957
Intermediate Similarity	0.7265	NPC470549
Intermediate Similarity	0.7243	NPC469554
Intermediate Similarity	0.7234	NPC170114
Intermediate Similarity	0.7222	NPC56271
Intermediate Similarity	0.7218	NPC171393
Intermediate Similarity	0.7218	NPC295452
Intermediate Similarity	0.721	NPC208284
Intermediate Similarity	0.7178	NPC227908
Intermediate Similarity	0.7172	NPC101543
Intermediate Similarity	0.7166	NPC101350
Intermediate Similarity	0.7155	NPC476465
Intermediate Similarity	0.7155	NPC310118
Intermediate Similarity	0.7149	NPC121772
Intermediate Similarity	0.7149	NPC19872
Intermediate Similarity	0.7137	NPC242923
Intermediate Similarity	0.7131	NPC304926
Intermediate Similarity	0.7131	NPC476041
Intermediate Similarity	0.7126	NPC235685
Intermediate Similarity	0.7121	NPC150447
Intermediate Similarity	0.71	NPC475070
Intermediate Similarity	0.7082	NPC63109
Intermediate Similarity	0.7073	NPC180504
Intermediate Similarity	0.7071	NPC250178
Intermediate Similarity	0.7035	NPC84853
Intermediate Similarity	0.7022	NPC92111
Intermediate Similarity	0.702	NPC115595
Intermediate Similarity	0.7008	NPC110151
Intermediate Similarity	0.7	NPC308906
Remote Similarity	0.6979	NPC174672
Remote Similarity	0.6978	NPC76748
Remote Similarity	0.6974	NPC13880
Remote Similarity	0.6971	NPC86078
Remote Similarity	0.6971	NPC477533
Remote Similarity	0.6957	NPC187558
Remote Similarity	0.6942	NPC60621
Remote Similarity	0.6933	NPC296527
Remote Similarity	0.6923	NPC74619
Remote Similarity	0.691	NPC245816
Remote Similarity	0.691	NPC476138
Remote Similarity	0.691	NPC223427
Remote Similarity	0.6907	NPC174758
Remote Similarity	0.6891	NPC26679
Remote Similarity	0.6886	NPC307963
Remote Similarity	0.688	NPC295228
Remote Similarity	0.6878	NPC5145
Remote Similarity	0.6875	NPC91868
Remote Similarity	0.6875	NPC63971
Remote Similarity	0.6864	NPC82548
Remote Similarity	0.6862	NPC476287
Remote Similarity	0.6855	NPC475253
Remote Similarity	0.6853	NPC329747
Remote Similarity	0.6848	NPC26543
Remote Similarity	0.6842	NPC324149
Remote Similarity	0.6838	NPC162484
Remote Similarity	0.6835	NPC185782
Remote Similarity	0.6833	NPC50511
Remote Similarity	0.6826	NPC242209
Remote Similarity	0.6826	NPC70259
Remote Similarity	0.682	NPC94157
Remote Similarity	0.6816	NPC122436
Remote Similarity	0.6803	NPC17305
Remote Similarity	0.6798	NPC471614
Remote Similarity	0.6798	NPC477861
Remote Similarity	0.6792	NPC471080
Remote Similarity	0.6792	NPC469592
Remote Similarity	0.6791	NPC285635
Remote Similarity	0.6784	NPC472289
Remote Similarity	0.6783	NPC205934
Remote Similarity	0.6783	NPC43787
Remote Similarity	0.6783	NPC472031
Remote Similarity	0.6783	NPC472066
Remote Similarity	0.6783	NPC472067
Remote Similarity	0.6767	NPC72211
Remote Similarity	0.6753	NPC251090
Remote Similarity	0.6752	NPC476044
Remote Similarity	0.6752	NPC469308
Remote Similarity	0.6742	NPC317054
Remote Similarity	0.6741	NPC77101
Remote Similarity	0.6736	NPC274982
Remote Similarity	0.6734	NPC473185
Remote Similarity	0.6724	NPC267928
Remote Similarity	0.6722	NPC282247
Remote Similarity	0.6709	NPC329793
Remote Similarity	0.6707	NPC315822
Remote Similarity	0.6695	NPC201697
Remote Similarity	0.6694	NPC2497
Remote Similarity	0.6681	NPC267423
Remote Similarity	0.668	NPC469594
Remote Similarity	0.668	NPC316981
Remote Similarity	0.6667	NPC118776
Remote Similarity	0.6667	NPC107160
Remote Similarity	0.6667	NPC6215
Remote Similarity	0.6667	NPC470799
Remote Similarity	0.6667	NPC141053
Remote Similarity	0.6667	NPC113369
Remote Similarity	0.6667	NPC11464
Remote Similarity	0.6667	NPC8022
Remote Similarity	0.6667	NPC477532
Remote Similarity	0.6654	NPC477805
Remote Similarity	0.6654	NPC477806
Remote Similarity	0.6654	NPC477795
Remote Similarity	0.6654	NPC53534
Remote Similarity	0.6654	NPC477796
Remote Similarity	0.6653	NPC266931
Remote Similarity	0.6653	NPC291535
Remote Similarity	0.6653	NPC475085
Remote Similarity	0.6653	NPC475112
Remote Similarity	0.6653	NPC287208
Remote Similarity	0.6653	NPC260434
Remote Similarity	0.664	NPC252251
Remote Similarity	0.664	NPC66777
Remote Similarity	0.664	NPC471762
Remote Similarity	0.6639	NPC305984
Remote Similarity	0.6638	NPC131017
Remote Similarity	0.6627	NPC103687
Remote Similarity	0.6627	NPC132631
Remote Similarity	0.6626	NPC132642
Remote Similarity	0.6624	NPC475774
Remote Similarity	0.6614	NPC209174
Remote Similarity	0.6612	NPC294620
Remote Similarity	0.6612	NPC48353
Remote Similarity	0.6608	NPC84478
Remote Similarity	0.66	NPC157931
Remote Similarity	0.6596	NPC18487
Remote Similarity	0.6595	NPC106937
Remote Similarity	0.6587	NPC477531
Remote Similarity	0.6583	NPC475910
Remote Similarity	0.6577	NPC472068
Remote Similarity	0.6577	NPC258773
Remote Similarity	0.6567	NPC152620
Remote Similarity	0.6564	NPC176127
Remote Similarity	0.6564	NPC78609
Remote Similarity	0.6561	NPC207686
Remote Similarity	0.6556	NPC476116
Remote Similarity	0.6556	NPC469589
Remote Similarity	0.6552	NPC99666
Remote Similarity	0.655	NPC171171
Remote Similarity	0.654	NPC470586
Remote Similarity	0.6538	NPC178858
Remote Similarity	0.6535	NPC284678
Remote Similarity	0.6534	NPC323244
Remote Similarity	0.6533	NPC96890
Remote Similarity	0.6532	NPC476518
Remote Similarity	0.6531	NPC152768
Remote Similarity	0.6531	NPC148183
Remote Similarity	0.6529	NPC471304
Remote Similarity	0.6527	NPC470500
Remote Similarity	0.6523	NPC473183
Remote Similarity	0.6522	NPC46580
Remote Similarity	0.6522	NPC21461
Remote Similarity	0.652	NPC471615
Remote Similarity	0.6516	NPC478074
Remote Similarity	0.6516	NPC477610
Remote Similarity	0.6515	NPC116555
Remote Similarity	0.6512	NPC81175
Remote Similarity	0.6511	NPC243834
Remote Similarity	0.6511	NPC70956
Remote Similarity	0.6504	NPC12100
Remote Similarity	0.6502	NPC121658
Remote Similarity	0.6502	NPC14651
Remote Similarity	0.65	NPC476106
Remote Similarity	0.6496	NPC328924
Remote Similarity	0.6494	NPC153467
Remote Similarity	0.6494	NPC110741
Remote Similarity	0.6485	NPC200836
Remote Similarity	0.6473	NPC193777
Remote Similarity	0.6473	NPC111624
Remote Similarity	0.6466	NPC134079
Remote Similarity	0.6463	NPC204717
Remote Similarity	0.6461	NPC290689
Remote Similarity	0.6458	NPC16452
Remote Similarity	0.6458	NPC36229
Remote Similarity	0.6458	NPC476581
Remote Similarity	0.6456	NPC476167
Remote Similarity	0.6455	NPC470203
Remote Similarity	0.6452	NPC292958
Remote Similarity	0.6452	NPC473179
Remote Similarity	0.645	NPC471891
Remote Similarity	0.6448	NPC99891
Remote Similarity	0.6447	NPC161887
Remote Similarity	0.6445	NPC473184
Remote Similarity	0.6442	NPC258048
Remote Similarity	0.6441	NPC77555
Remote Similarity	0.644	NPC280272

Drug Structure

NPD5802 OpenBabel08211708292D 39 43 0 0 0 0 0 0 0 0999 V2000 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -5.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -5.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2547 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7547 -2.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1614 -1.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3605 1.4706 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 1.9706 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9945 0.1045 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9704 -1.2744 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0750 -2.2689 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5736 -1.0532 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -5.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5856 -4.3849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 0.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7765 -2.9836 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 -0.2079 -3.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7935 -5.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 1.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 4 1 0 0 0 0 2 13 2 0 0 0 0 3 5 2 0 0 0 0 3 13 1 0 0 0 0 4 14 2 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 19 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 31 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 20 2 0 0 0 0 12 32 1 0 0 0 0 13 23 1 0 0 0 0 14 33 1 0 0 0 0 15 37 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 31 2 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 20 35 1 0 0 0 0 21 32 1 0 0 0 0 21 35 2 0 0 0 0 22 33 1 0 0 0 0 22 34 2 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002421
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11656518
ChEBI
CAS Number

Drug Properties

Molecular Weight	518.13
ALogP	1.3168
MLogP	2.67
XLogP	7.088
HDA	6
HBD	2
Rotatable Bonds	14
TPSA	80.65
RO5 Violation	1