NPASS drugs

Drug Information

Drug ID:	NPD5833
Drug Name:	Cep-32496
Molecular Formula:	C24H22F3N5O5
Canonical SMILES:	COc1cc2ncnc(c2cc1OC)Oc1cccc(c1)N=C(N=c1[nH]oc(c1)C(C(F)(F)F)(C)C)O
Standard InCHI:	InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)
Standard InCHIKey:	DKNUPRMJNUQNHR-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5833

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	521
0.1-0.2	3601
0.2-0.3	9437
0.3-0.4	5761
0.4-0.5	8896
0.5-0.6	2138
0.6-0.7	509
0.7-0.8	26
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	0.8193	NPC56271
Intermediate Similarity	0.7319	NPC308906
Intermediate Similarity	0.728	NPC472066
Intermediate Similarity	0.728	NPC472067
Intermediate Similarity	0.728	NPC472031
Intermediate Similarity	0.7269	NPC472068
Intermediate Similarity	0.7231	NPC160666
Intermediate Similarity	0.7179	NPC266931
Intermediate Similarity	0.7137	NPC316981
Intermediate Similarity	0.7118	NPC199277
Intermediate Similarity	0.7118	NPC135887
Intermediate Similarity	0.7106	NPC162530
Intermediate Similarity	0.7098	NPC195268
Intermediate Similarity	0.7098	NPC133140
Intermediate Similarity	0.7059	NPC473822
Intermediate Similarity	0.7056	NPC36229
Intermediate Similarity	0.7056	NPC476581
Intermediate Similarity	0.7056	NPC16452
Intermediate Similarity	0.7054	NPC130570
Intermediate Similarity	0.7051	NPC219664
Intermediate Similarity	0.7012	NPC477806
Intermediate Similarity	0.7012	NPC477796
Intermediate Similarity	0.7012	NPC477805
Intermediate Similarity	0.7012	NPC477795
Intermediate Similarity	0.7005	NPC312872
Intermediate Similarity	0.7	NPC477891
Intermediate Similarity	0.7	NPC144114
Remote Similarity	0.6992	NPC112206
Remote Similarity	0.6992	NPC202605
Remote Similarity	0.6992	NPC203168
Remote Similarity	0.6988	NPC30540
Remote Similarity	0.6987	NPC476582
Remote Similarity	0.6987	NPC476578
Remote Similarity	0.6987	NPC173080
Remote Similarity	0.6987	NPC4071
Remote Similarity	0.6957	NPC234197
Remote Similarity	0.6951	NPC204385
Remote Similarity	0.6946	NPC473513
Remote Similarity	0.694	NPC162484
Remote Similarity	0.6926	NPC31930
Remote Similarity	0.692	NPC53069
Remote Similarity	0.692	NPC296482
Remote Similarity	0.692	NPC202768
Remote Similarity	0.6916	NPC79293
Remote Similarity	0.6916	NPC279401
Remote Similarity	0.691	NPC285558
Remote Similarity	0.6907	NPC290689
Remote Similarity	0.6897	NPC66815
Remote Similarity	0.6888	NPC136924
Remote Similarity	0.6883	NPC315957
Remote Similarity	0.6883	NPC201508
Remote Similarity	0.6872	NPC46970
Remote Similarity	0.6872	NPC280272
Remote Similarity	0.6867	NPC277351
Remote Similarity	0.6866	NPC164664
Remote Similarity	0.686	NPC174049
Remote Similarity	0.6851	NPC313189
Remote Similarity	0.684	NPC295228
Remote Similarity	0.6818	NPC250178
Remote Similarity	0.681	NPC477019
Remote Similarity	0.6809	NPC51854
Remote Similarity	0.6807	NPC242923
Remote Similarity	0.6805	NPC12100
Remote Similarity	0.6803	NPC122463
Remote Similarity	0.6795	NPC223427
Remote Similarity	0.6778	NPC96405
Remote Similarity	0.6778	NPC171409
Remote Similarity	0.6778	NPC48353
Remote Similarity	0.6771	NPC206201
Remote Similarity	0.677	NPC66083
Remote Similarity	0.677	NPC9729
Remote Similarity	0.6769	NPC307963
Remote Similarity	0.6769	NPC303374
Remote Similarity	0.6761	NPC187145
Remote Similarity	0.676	NPC96584
Remote Similarity	0.676	NPC255800
Remote Similarity	0.6751	NPC476465
Remote Similarity	0.6749	NPC193267
Remote Similarity	0.6749	NPC213530
Remote Similarity	0.6748	NPC35761
Remote Similarity	0.6745	NPC188400
Remote Similarity	0.674	NPC230805
Remote Similarity	0.6739	NPC131017
Remote Similarity	0.6738	NPC329747
Remote Similarity	0.6737	NPC472111
Remote Similarity	0.6734	NPC237978
Remote Similarity	0.6727	NPC208060
Remote Similarity	0.6724	NPC72211
Remote Similarity	0.6723	NPC201697
Remote Similarity	0.6722	NPC235076
Remote Similarity	0.6721	NPC200888
Remote Similarity	0.6711	NPC62069
Remote Similarity	0.6709	NPC135549
Remote Similarity	0.6709	NPC232727
Remote Similarity	0.6709	NPC193777
Remote Similarity	0.6708	NPC469594
Remote Similarity	0.6708	NPC100079
Remote Similarity	0.6708	NPC251160
Remote Similarity	0.6708	NPC23614
Remote Similarity	0.6695	NPC123976
Remote Similarity	0.6695	NPC167860
Remote Similarity	0.6695	NPC188420
Remote Similarity	0.6694	NPC110151
Remote Similarity	0.6694	NPC310118
Remote Similarity	0.6682	NPC105758
Remote Similarity	0.6682	NPC476688
Remote Similarity	0.6682	NPC476686
Remote Similarity	0.6681	NPC291535
Remote Similarity	0.6681	NPC475085
Remote Similarity	0.6681	NPC475910
Remote Similarity	0.6681	NPC475112
Remote Similarity	0.668	NPC478074
Remote Similarity	0.668	NPC271215
Remote Similarity	0.668	NPC217176
Remote Similarity	0.668	NPC149471
Remote Similarity	0.668	NPC316756
Remote Similarity	0.6667	NPC176538
Remote Similarity	0.6667	NPC476106
Remote Similarity	0.6667	NPC476997
Remote Similarity	0.6667	NPC470164
Remote Similarity	0.6667	NPC217554
Remote Similarity	0.6667	NPC252251
Remote Similarity	0.6667	NPC278874
Remote Similarity	0.6667	NPC208284
Remote Similarity	0.6667	NPC323345
Remote Similarity	0.6667	NPC118121
Remote Similarity	0.6654	NPC284141
Remote Similarity	0.664	NPC476996
Remote Similarity	0.664	NPC469792
Remote Similarity	0.664	NPC476998
Remote Similarity	0.6639	NPC204446
Remote Similarity	0.6638	NPC70259
Remote Similarity	0.6638	NPC251090
Remote Similarity	0.6638	NPC76748
Remote Similarity	0.6636	NPC224632
Remote Similarity	0.6626	NPC170114
Remote Similarity	0.6624	NPC287437
Remote Similarity	0.6624	NPC274291
Remote Similarity	0.6624	NPC264166
Remote Similarity	0.6624	NPC165349
Remote Similarity	0.6624	NPC47059
Remote Similarity	0.6624	NPC329708
Remote Similarity	0.6624	NPC118832
Remote Similarity	0.6623	NPC254762
Remote Similarity	0.6614	NPC477531
Remote Similarity	0.6614	NPC473183
Remote Similarity	0.6612	NPC469592
Remote Similarity	0.6612	NPC471080
Remote Similarity	0.6612	NPC46451
Remote Similarity	0.6609	NPC243834
Remote Similarity	0.6609	NPC92111
Remote Similarity	0.6609	NPC70956
Remote Similarity	0.6602	NPC99891
Remote Similarity	0.66	NPC476994
Remote Similarity	0.6596	NPC329793
Remote Similarity	0.6595	NPC43787
Remote Similarity	0.6595	NPC205934
Remote Similarity	0.6595	NPC326634
Remote Similarity	0.6594	NPC296527
Remote Similarity	0.6588	NPC11408
Remote Similarity	0.6586	NPC214980
Remote Similarity	0.6585	NPC477533
Remote Similarity	0.6584	NPC470549
Remote Similarity	0.6583	NPC469589
Remote Similarity	0.6574	NPC209174
Remote Similarity	0.6571	NPC467439
Remote Similarity	0.657	NPC471603
Remote Similarity	0.6568	NPC267423
Remote Similarity	0.6564	NPC84478
Remote Similarity	0.6559	NPC477532
Remote Similarity	0.6559	NPC17305
Remote Similarity	0.6556	NPC11464
Remote Similarity	0.6546	NPC471615
Remote Similarity	0.6543	NPC236668
Remote Similarity	0.6542	NPC470931
Remote Similarity	0.6542	NPC18348
Remote Similarity	0.6535	NPC473184
Remote Similarity	0.6534	NPC471762
Remote Similarity	0.6532	NPC258773
Remote Similarity	0.6525	NPC78609
Remote Similarity	0.6525	NPC121772
Remote Similarity	0.6522	NPC474192
Remote Similarity	0.6522	NPC469554
Remote Similarity	0.6522	NPC475720
Remote Similarity	0.652	NPC176127
Remote Similarity	0.6516	NPC146976
Remote Similarity	0.6513	NPC270515
Remote Similarity	0.6509	NPC99666
Remote Similarity	0.6504	NPC284685
Remote Similarity	0.6502	NPC26679
Remote Similarity	0.65	NPC474595
Remote Similarity	0.6498	NPC476044
Remote Similarity	0.6498	NPC168922
Remote Similarity	0.6498	NPC41501
Remote Similarity	0.6498	NPC26850
Remote Similarity	0.6496	NPC194967
Remote Similarity	0.6494	NPC157931
Remote Similarity	0.6492	NPC60621
Remote Similarity	0.649	NPC288349
Remote Similarity	0.6489	NPC283152

Drug Structure

NPD5833 OpenBabel08211708292D 39 42 0 0 0 0 0 0 0 0999 V2000 2.5013 1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 0.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 2.7171 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 2.1293 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 1.8271 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 0.4612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -1.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 28 2 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 20 31 2 3 0 0 0 20 32 1 0 0 0 0 21 29 2 0 0 0 0 21 36 1 0 0 0 0 22 30 2 3 0 0 0 22 31 1 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	517.16
ALogP	0.8288
MLogP	2.67
XLogP	5.174
HDA	5
HBD	2
Rotatable Bonds	16
TPSA	119.68
RO5 Violation	1