NPASS drugs

Drug Information

Drug ID:	NPD1235
Drug Name:	Nolatrexed
Molecular Formula:	C14H12N4OS
Canonical SMILES:	Cc1ccc2c(c1Sc1ccncc1)c(O)nc(=N)[nH]2
Standard InCHI:	InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)
Standard InCHIKey:	XHWRWCSCBDLOLM-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1235

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	427
0.1-0.2	5419
0.2-0.3	9962
0.3-0.4	10683
0.4-0.5	2189
0.5-0.6	1641
0.6-0.7	560
0.7-0.8	9
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	0.733	NPC193370
Intermediate Similarity	0.7282	NPC124636
Intermediate Similarity	0.7268	NPC131718
Intermediate Similarity	0.715	NPC272483
Intermediate Similarity	0.7136	NPC66699
Intermediate Similarity	0.71	NPC242209
Intermediate Similarity	0.7097	NPC102423
Intermediate Similarity	0.7087	NPC175916
Intermediate Similarity	0.7031	NPC248454
Remote Similarity	0.6977	NPC476689
Remote Similarity	0.6977	NPC476687
Remote Similarity	0.6977	NPC476685
Remote Similarity	0.6974	NPC48938
Remote Similarity	0.6963	NPC313791
Remote Similarity	0.6931	NPC49217
Remote Similarity	0.6901	NPC212125
Remote Similarity	0.6901	NPC306397
Remote Similarity	0.6888	NPC163055
Remote Similarity	0.6862	NPC124542
Remote Similarity	0.6862	NPC59779
Remote Similarity	0.6862	NPC471177
Remote Similarity	0.6862	NPC282231
Remote Similarity	0.6859	NPC164664
Remote Similarity	0.6839	NPC101165
Remote Similarity	0.6828	NPC141353
Remote Similarity	0.6825	NPC162268
Remote Similarity	0.682	NPC216221
Remote Similarity	0.6813	NPC143872
Remote Similarity	0.6811	NPC469786
Remote Similarity	0.6811	NPC73952
Remote Similarity	0.6811	NPC259644
Remote Similarity	0.6811	NPC469760
Remote Similarity	0.6811	NPC469763
Remote Similarity	0.6811	NPC469765
Remote Similarity	0.6811	NPC25008
Remote Similarity	0.6809	NPC279918
Remote Similarity	0.6804	NPC203754
Remote Similarity	0.6804	NPC150048
Remote Similarity	0.6789	NPC471178
Remote Similarity	0.6782	NPC477166
Remote Similarity	0.6782	NPC304187
Remote Similarity	0.6774	NPC77022
Remote Similarity	0.6774	NPC80597
Remote Similarity	0.6774	NPC212376
Remote Similarity	0.6774	NPC211572
Remote Similarity	0.6774	NPC75540
Remote Similarity	0.6774	NPC70922
Remote Similarity	0.6772	NPC225018
Remote Similarity	0.6771	NPC194411
Remote Similarity	0.6758	NPC159856
Remote Similarity	0.6757	NPC216713
Remote Similarity	0.6754	NPC49954
Remote Similarity	0.6754	NPC98187
Remote Similarity	0.6754	NPC474561
Remote Similarity	0.6743	NPC256893
Remote Similarity	0.6739	NPC288445
Remote Similarity	0.6737	NPC97367
Remote Similarity	0.6737	NPC194640
Remote Similarity	0.6735	NPC176199
Remote Similarity	0.6735	NPC215795
Remote Similarity	0.672	NPC122141
Remote Similarity	0.6719	NPC63751
Remote Similarity	0.6703	NPC24678
Remote Similarity	0.6703	NPC105818
Remote Similarity	0.6701	NPC34508
Remote Similarity	0.67	NPC477167
Remote Similarity	0.67	NPC324149
Remote Similarity	0.67	NPC473342
Remote Similarity	0.6685	NPC471957
Remote Similarity	0.6683	NPC95783
Remote Similarity	0.6683	NPC284678
Remote Similarity	0.6683	NPC204717
Remote Similarity	0.6682	NPC149014
Remote Similarity	0.6681	NPC39092
Remote Similarity	0.6667	NPC230869
Remote Similarity	0.6667	NPC54988
Remote Similarity	0.6667	NPC314372
Remote Similarity	0.6667	NPC37423
Remote Similarity	0.6667	NPC275305
Remote Similarity	0.6651	NPC477111
Remote Similarity	0.665	NPC314002
Remote Similarity	0.6649	NPC311276
Remote Similarity	0.6649	NPC473057
Remote Similarity	0.6649	NPC469785
Remote Similarity	0.6648	NPC190296
Remote Similarity	0.6637	NPC24802
Remote Similarity	0.6636	NPC173344
Remote Similarity	0.6635	NPC477113
Remote Similarity	0.6634	NPC472289
Remote Similarity	0.6633	NPC220765
Remote Similarity	0.6632	NPC470204
Remote Similarity	0.6632	NPC278874
Remote Similarity	0.6619	NPC143325
Remote Similarity	0.6617	NPC171171
Remote Similarity	0.6616	NPC222592
Remote Similarity	0.6616	NPC168486
Remote Similarity	0.6614	NPC469762
Remote Similarity	0.6614	NPC129721
Remote Similarity	0.6609	NPC165370
Remote Similarity	0.6609	NPC471311
Remote Similarity	0.6609	NPC471313
Remote Similarity	0.6605	NPC128084
Remote Similarity	0.6601	NPC83111
Remote Similarity	0.6599	NPC59269
Remote Similarity	0.6599	NPC68354
Remote Similarity	0.6598	NPC473764
Remote Similarity	0.6598	NPC314940
Remote Similarity	0.6597	NPC470203
Remote Similarity	0.6596	NPC38736
Remote Similarity	0.6592	NPC29702
Remote Similarity	0.6591	NPC282398
Remote Similarity	0.6584	NPC254762
Remote Similarity	0.6584	NPC46580
Remote Similarity	0.658	NPC160105
Remote Similarity	0.6567	NPC15102
Remote Similarity	0.6566	NPC270009
Remote Similarity	0.6564	NPC476686
Remote Similarity	0.6564	NPC476688
Remote Similarity	0.6564	NPC105758
Remote Similarity	0.6564	NPC470498
Remote Similarity	0.6562	NPC476118
Remote Similarity	0.6556	NPC314102
Remote Similarity	0.6556	NPC251722
Remote Similarity	0.6554	NPC324611
Remote Similarity	0.6554	NPC471322
Remote Similarity	0.6546	NPC201700
Remote Similarity	0.6538	NPC212213
Remote Similarity	0.6531	NPC314603
Remote Similarity	0.6531	NPC259545
Remote Similarity	0.6531	NPC208060
Remote Similarity	0.6526	NPC469897
Remote Similarity	0.6526	NPC212742
Remote Similarity	0.6519	NPC169433
Remote Similarity	0.6515	NPC96890
Remote Similarity	0.6515	NPC184964
Remote Similarity	0.6515	NPC151939
Remote Similarity	0.6513	NPC91895
Remote Similarity	0.651	NPC224632
Remote Similarity	0.651	NPC16667
Remote Similarity	0.65	NPC192270
Remote Similarity	0.6492	NPC135141
Remote Similarity	0.6492	NPC474791
Remote Similarity	0.6492	NPC92796
Remote Similarity	0.6489	NPC470823
Remote Similarity	0.6482	NPC72980
Remote Similarity	0.6482	NPC232340
Remote Similarity	0.6477	NPC32028
Remote Similarity	0.6477	NPC159319
Remote Similarity	0.6471	NPC124005
Remote Similarity	0.6465	NPC80596
Remote Similarity	0.6465	NPC288785
Remote Similarity	0.6464	NPC125746
Remote Similarity	0.6459	NPC265576
Remote Similarity	0.6458	NPC215584
Remote Similarity	0.6458	NPC44773
Remote Similarity	0.6457	NPC130570
Remote Similarity	0.6456	NPC99666
Remote Similarity	0.6452	NPC471603
Remote Similarity	0.6445	NPC469308
Remote Similarity	0.6438	NPC477110
Remote Similarity	0.6432	NPC470505
Remote Similarity	0.6432	NPC471323
Remote Similarity	0.6432	NPC470500
Remote Similarity	0.6432	NPC475070
Remote Similarity	0.6429	NPC476167
Remote Similarity	0.6425	NPC315214
Remote Similarity	0.6425	NPC47298
Remote Similarity	0.6422	NPC278434
Remote Similarity	0.6413	NPC60553
Remote Similarity	0.6409	NPC328029
Remote Similarity	0.6404	NPC188387
Remote Similarity	0.6404	NPC163421
Remote Similarity	0.64	NPC42979
Remote Similarity	0.64	NPC166424
Remote Similarity	0.64	NPC146373
Remote Similarity	0.64	NPC245244
Remote Similarity	0.6398	NPC204141
Remote Similarity	0.6396	NPC158129
Remote Similarity	0.6392	NPC40779
Remote Similarity	0.639	NPC103119
Remote Similarity	0.6383	NPC37548
Remote Similarity	0.6383	NPC187951
Remote Similarity	0.6382	NPC224764
Remote Similarity	0.6381	NPC192315
Remote Similarity	0.6381	NPC239954
Remote Similarity	0.6379	NPC46358
Remote Similarity	0.6374	NPC84911
Remote Similarity	0.6373	NPC25899
Remote Similarity	0.6368	NPC200214
Remote Similarity	0.6368	NPC161108
Remote Similarity	0.6368	NPC300688
Remote Similarity	0.6368	NPC473317
Remote Similarity	0.6359	NPC147810
Remote Similarity	0.6359	NPC17751
Remote Similarity	0.6359	NPC280864
Remote Similarity	0.6355	NPC285558
Remote Similarity	0.6351	NPC32200
Remote Similarity	0.635	NPC240088
Remote Similarity	0.635	NPC473380
Remote Similarity	0.6349	NPC148592

Drug Structure

NPD1235 OpenBabel08211700192D 23 25 0 0 0 0 0 0 0 0999 V2000 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 -3.0000 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 3.4641 -3.0000 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 4.3301 -3.5000 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 0.0000 -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 -2.0000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 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 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 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 15 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011897
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	284.07
ALogP	0.5466
MLogP	2.34
XLogP	2.454
HDA	5
HBD	3
Rotatable Bonds	4
TPSA	106.66
RO5 Violation	0