NPASS drugs

Drug Information

Drug ID:	NPD3261
Drug Name:	Ac-430
Molecular Formula:	C19H16FN5O
Canonical SMILES:	Fc1ccc(cc1)C(c1nc(N=c2[nH][nH]c(c2)C)c2c(n1)cccc2)O
Standard InCHI:	InChI=1S/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25)
Standard InCHIKey:	DCRWIATZWHLIPN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3261

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	340
0.1-0.2	2652
0.2-0.3	10386
0.3-0.4	12619
0.4-0.5	2711
0.5-0.6	1809
0.6-0.7	361
0.7-0.8	11
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	0.8108	NPC477891
Intermediate Similarity	0.7978	NPC208060
Intermediate Similarity	0.7826	NPC476688
Intermediate Similarity	0.7826	NPC105758
Intermediate Similarity	0.7826	NPC476686
Intermediate Similarity	0.7819	NPC144114
Intermediate Similarity	0.7814	NPC278874
Intermediate Similarity	0.75	NPC224632
Intermediate Similarity	0.7398	NPC230805
Intermediate Similarity	0.7302	NPC164664
Intermediate Similarity	0.7064	NPC130570
Intermediate Similarity	0.7	NPC254762
Remote Similarity	0.6995	NPC471603
Remote Similarity	0.6919	NPC314394
Remote Similarity	0.6828	NPC288445
Remote Similarity	0.6825	NPC141353
Remote Similarity	0.6823	NPC476118
Remote Similarity	0.6821	NPC158129
Remote Similarity	0.6802	NPC203754
Remote Similarity	0.6802	NPC150048
Remote Similarity	0.6798	NPC472289
Remote Similarity	0.6786	NPC34508
Remote Similarity	0.6761	NPC243850
Remote Similarity	0.6716	NPC48938
Remote Similarity	0.6667	NPC189812
Remote Similarity	0.6667	NPC329688
Remote Similarity	0.6652	NPC250178
Remote Similarity	0.665	NPC270009
Remote Similarity	0.6633	NPC44161
Remote Similarity	0.6617	NPC478032
Remote Similarity	0.6597	NPC120070
Remote Similarity	0.6596	NPC114209
Remote Similarity	0.6595	NPC60553
Remote Similarity	0.6584	NPC192270
Remote Similarity	0.6582	NPC49217
Remote Similarity	0.6579	NPC160666
Remote Similarity	0.6571	NPC208751
Remote Similarity	0.6552	NPC19679
Remote Similarity	0.655	NPC134586
Remote Similarity	0.6549	NPC132631
Remote Similarity	0.6549	NPC103687
Remote Similarity	0.6548	NPC154293
Remote Similarity	0.6548	NPC317430
Remote Similarity	0.6528	NPC26850
Remote Similarity	0.6524	NPC205403
Remote Similarity	0.652	NPC107160
Remote Similarity	0.6517	NPC211997
Remote Similarity	0.6517	NPC293472
Remote Similarity	0.6516	NPC62995
Remote Similarity	0.6512	NPC470500
Remote Similarity	0.6512	NPC470505
Remote Similarity	0.651	NPC470507
Remote Similarity	0.651	NPC471458
Remote Similarity	0.6507	NPC21461
Remote Similarity	0.65	NPC317054
Remote Similarity	0.6492	NPC153769
Remote Similarity	0.6488	NPC476319
Remote Similarity	0.6485	NPC472443
Remote Similarity	0.6485	NPC56271
Remote Similarity	0.648	NPC159319
Remote Similarity	0.648	NPC102423
Remote Similarity	0.6477	NPC477889
Remote Similarity	0.6453	NPC198339
Remote Similarity	0.645	NPC313791
Remote Similarity	0.6439	NPC472294
Remote Similarity	0.6438	NPC5145
Remote Similarity	0.6436	NPC242556
Remote Similarity	0.6432	NPC126481
Remote Similarity	0.6429	NPC315214
Remote Similarity	0.6429	NPC47298
Remote Similarity	0.6429	NPC48317
Remote Similarity	0.6425	NPC282247
Remote Similarity	0.6422	NPC477111
Remote Similarity	0.6404	NPC2497
Remote Similarity	0.6396	NPC32028
Remote Similarity	0.6396	NPC311276
Remote Similarity	0.639	NPC472444
Remote Similarity	0.6389	NPC165599
Remote Similarity	0.6387	NPC37548
Remote Similarity	0.6383	NPC470394
Remote Similarity	0.6383	NPC470403
Remote Similarity	0.6383	NPC477890
Remote Similarity	0.6383	NPC470404
Remote Similarity	0.6378	NPC322644
Remote Similarity	0.6378	NPC473320
Remote Similarity	0.6378	NPC131718
Remote Similarity	0.6377	NPC314573
Remote Similarity	0.6377	NPC90415
Remote Similarity	0.6373	NPC26872
Remote Similarity	0.6368	NPC477110
Remote Similarity	0.6368	NPC474409
Remote Similarity	0.6368	NPC97525
Remote Similarity	0.6368	NPC472123
Remote Similarity	0.6368	NPC161292
Remote Similarity	0.6364	NPC95783
Remote Similarity	0.6359	NPC190007
Remote Similarity	0.6359	NPC284678
Remote Similarity	0.6355	NPC151939
Remote Similarity	0.6355	NPC32200
Remote Similarity	0.6355	NPC326575
Remote Similarity	0.6355	NPC283152
Remote Similarity	0.635	NPC477888
Remote Similarity	0.6339	NPC184437
Remote Similarity	0.633	NPC477113
Remote Similarity	0.6329	NPC188387
Remote Similarity	0.6329	NPC163421
Remote Similarity	0.6329	NPC295452
Remote Similarity	0.6329	NPC171393
Remote Similarity	0.6329	NPC94943
Remote Similarity	0.6327	NPC272174
Remote Similarity	0.6326	NPC249040
Remote Similarity	0.6324	NPC133261
Remote Similarity	0.6324	NPC88363
Remote Similarity	0.6316	NPC46413
Remote Similarity	0.6316	NPC470395
Remote Similarity	0.6313	NPC103388
Remote Similarity	0.6313	NPC118511
Remote Similarity	0.6311	NPC472110
Remote Similarity	0.6311	NPC472108
Remote Similarity	0.6311	NPC139291
Remote Similarity	0.6311	NPC472109
Remote Similarity	0.6308	NPC285469
Remote Similarity	0.6308	NPC469785
Remote Similarity	0.6308	NPC102008
Remote Similarity	0.6307	NPC472066
Remote Similarity	0.6307	NPC472031
Remote Similarity	0.6307	NPC472067
Remote Similarity	0.6303	NPC324149
Remote Similarity	0.6302	NPC124005
Remote Similarity	0.63	NPC473317
Remote Similarity	0.63	NPC474896
Remote Similarity	0.6287	NPC259545
Remote Similarity	0.6279	NPC128823
Remote Similarity	0.6276	NPC469762
Remote Similarity	0.6272	NPC31097
Remote Similarity	0.6269	NPC473764
Remote Similarity	0.6269	NPC314940
Remote Similarity	0.6267	NPC328596
Remote Similarity	0.6267	NPC328318
Remote Similarity	0.6262	NPC233936
Remote Similarity	0.6261	NPC39092
Remote Similarity	0.6261	NPC242923
Remote Similarity	0.6256	NPC472586
Remote Similarity	0.6256	NPC476219
Remote Similarity	0.6256	NPC38736
Remote Similarity	0.6256	NPC312872
Remote Similarity	0.625	NPC15102
Remote Similarity	0.625	NPC473189
Remote Similarity	0.6244	NPC72980
Remote Similarity	0.6239	NPC223427
Remote Similarity	0.6238	NPC128751
Remote Similarity	0.6238	NPC246700
Remote Similarity	0.6232	NPC243058
Remote Similarity	0.6232	NPC212535
Remote Similarity	0.6231	NPC40779
Remote Similarity	0.6231	NPC162268
Remote Similarity	0.623	NPC204141
Remote Similarity	0.623	NPC476685
Remote Similarity	0.623	NPC476689
Remote Similarity	0.623	NPC476687
Remote Similarity	0.6227	NPC244741
Remote Similarity	0.6225	NPC56618
Remote Similarity	0.6225	NPC24594
Remote Similarity	0.6225	NPC288785
Remote Similarity	0.6225	NPC472122
Remote Similarity	0.6221	NPC469308
Remote Similarity	0.6219	NPC201700
Remote Similarity	0.6219	NPC63751
Remote Similarity	0.6218	NPC187951
Remote Similarity	0.6217	NPC98371
Remote Similarity	0.6217	NPC313884
Remote Similarity	0.6217	NPC125597
Remote Similarity	0.6215	NPC472193
Remote Similarity	0.6214	NPC300688
Remote Similarity	0.6213	NPC158055
Remote Similarity	0.621	NPC475070
Remote Similarity	0.6209	NPC469497
Remote Similarity	0.6209	NPC206967
Remote Similarity	0.6209	NPC106833
Remote Similarity	0.6205	NPC73952
Remote Similarity	0.6205	NPC469763
Remote Similarity	0.6205	NPC469765
Remote Similarity	0.6205	NPC471080
Remote Similarity	0.6205	NPC469786
Remote Similarity	0.6205	NPC259644
Remote Similarity	0.6205	NPC469760
Remote Similarity	0.6205	NPC25008
Remote Similarity	0.6205	NPC469592
Remote Similarity	0.6202	NPC203635
Remote Similarity	0.6199	NPC314957
Remote Similarity	0.6199	NPC61637
Remote Similarity	0.6197	NPC474177
Remote Similarity	0.6195	NPC312645
Remote Similarity	0.6193	NPC162689
Remote Similarity	0.6193	NPC54102
Remote Similarity	0.6193	NPC299594
Remote Similarity	0.619	NPC284635
Remote Similarity	0.6186	NPC141454
Remote Similarity	0.6186	NPC77555
Remote Similarity	0.6184	NPC302191

Drug Structure

NPD3261 OpenBabel08211703112D 29 32 0 0 1 0 0 0 0 0999 V2000 2.4727 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 4.4945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 2.4945 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 4.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 2.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 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 0.7615 5.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -1.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 5.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 24 1 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 3 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 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	349.13
ALogP	-0.5742
MLogP	2.78
XLogP	4.111
HDA	6
HBD	3
Rotatable Bonds	6
TPSA	82.43
RO5 Violation	0