NPASS drugs

Drug Information

Drug ID:	NPD1624
Drug Name:	Mln-0128
Molecular Formula:	C15H15N7O
Canonical SMILES:	N=c1oc2c([nH]1)cc(cc2)c1nn(c2c1c(N)ncn2)C(C)C
Standard InCHI:	InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)
Standard InCHIKey:	GYLDXIAOMVERTK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1624

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	738
0.1-0.2	9808
0.2-0.3	3959
0.3-0.4	11713
0.4-0.5	2787
0.5-0.6	1544
0.6-0.7	333
0.7-0.8	8
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	0.75	NPC160666
Intermediate Similarity	0.7384	NPC30540
Intermediate Similarity	0.7241	NPC130570
Intermediate Similarity	0.7215	NPC180504
Intermediate Similarity	0.7105	NPC471603
Intermediate Similarity	0.7054	NPC245816
Intermediate Similarity	0.7054	NPC476138
Intermediate Similarity	0.7004	NPC476465
Remote Similarity	0.6996	NPC250178
Remote Similarity	0.6975	NPC315822
Remote Similarity	0.692	NPC19872
Remote Similarity	0.6908	NPC472031
Remote Similarity	0.6908	NPC472066
Remote Similarity	0.6908	NPC472067
Remote Similarity	0.6895	NPC472068
Remote Similarity	0.6892	NPC194967
Remote Similarity	0.6889	NPC232727
Remote Similarity	0.6867	NPC62995
Remote Similarity	0.6828	NPC475774
Remote Similarity	0.6826	NPC473181
Remote Similarity	0.6813	NPC56271
Remote Similarity	0.6806	NPC144114
Remote Similarity	0.6805	NPC115595
Remote Similarity	0.6798	NPC285558
Remote Similarity	0.6797	NPC199667
Remote Similarity	0.6781	NPC162530
Remote Similarity	0.6781	NPC476287
Remote Similarity	0.6773	NPC472289
Remote Similarity	0.677	NPC176538
Remote Similarity	0.6763	NPC314954
Remote Similarity	0.6753	NPC185782
Remote Similarity	0.6738	NPC94157
Remote Similarity	0.6734	NPC295452
Remote Similarity	0.6734	NPC171393
Remote Similarity	0.6726	NPC287437
Remote Similarity	0.6711	NPC267928
Remote Similarity	0.6697	NPC242928
Remote Similarity	0.6695	NPC242923
Remote Similarity	0.6681	NPC470549
Remote Similarity	0.668	NPC101543
Remote Similarity	0.668	NPC469554
Remote Similarity	0.6667	NPC26679
Remote Similarity	0.6667	NPC164664
Remote Similarity	0.6667	NPC84478
Remote Similarity	0.6653	NPC170114
Remote Similarity	0.6652	NPC167860
Remote Similarity	0.6652	NPC123976
Remote Similarity	0.6651	NPC474798
Remote Similarity	0.6624	NPC208284
Remote Similarity	0.6623	NPC329747
Remote Similarity	0.6622	NPC230805
Remote Similarity	0.6622	NPC296527
Remote Similarity	0.662	NPC278874
Remote Similarity	0.661	NPC50511
Remote Similarity	0.6605	NPC208060
Remote Similarity	0.6596	NPC473180
Remote Similarity	0.6592	NPC76748
Remote Similarity	0.6589	NPC150447
Remote Similarity	0.6584	NPC187145
Remote Similarity	0.6582	NPC470799
Remote Similarity	0.6582	NPC8022
Remote Similarity	0.6577	NPC254762
Remote Similarity	0.6569	NPC292958
Remote Similarity	0.6569	NPC308906
Remote Similarity	0.6568	NPC469592
Remote Similarity	0.6568	NPC471080
Remote Similarity	0.6562	NPC92111
Remote Similarity	0.6558	NPC476686
Remote Similarity	0.6558	NPC476688
Remote Similarity	0.6558	NPC105758
Remote Similarity	0.6557	NPC118511
Remote Similarity	0.6552	NPC470164
Remote Similarity	0.6552	NPC323345
Remote Similarity	0.655	NPC121772
Remote Similarity	0.655	NPC315957
Remote Similarity	0.6545	NPC176127
Remote Similarity	0.6542	NPC132642
Remote Similarity	0.6534	NPC39092
Remote Similarity	0.652	NPC13880
Remote Similarity	0.652	NPC472193
Remote Similarity	0.6516	NPC473185
Remote Similarity	0.6509	NPC177404
Remote Similarity	0.6507	NPC476167
Remote Similarity	0.6507	NPC18487
Remote Similarity	0.6504	NPC307963
Remote Similarity	0.65	NPC477891
Remote Similarity	0.6486	NPC63109
Remote Similarity	0.6478	NPC329793
Remote Similarity	0.6475	NPC103687
Remote Similarity	0.6475	NPC132631
Remote Similarity	0.6468	NPC469589
Remote Similarity	0.6463	NPC192315
Remote Similarity	0.6458	NPC469594
Remote Similarity	0.6447	NPC251090
Remote Similarity	0.6446	NPC17305
Remote Similarity	0.6444	NPC471593
Remote Similarity	0.6437	NPC475253
Remote Similarity	0.6435	NPC128823
Remote Similarity	0.6432	NPC193267
Remote Similarity	0.6432	NPC473179
Remote Similarity	0.6432	NPC84853
Remote Similarity	0.6432	NPC213530
Remote Similarity	0.6426	NPC287208
Remote Similarity	0.6426	NPC475910
Remote Similarity	0.6422	NPC317054
Remote Similarity	0.6417	NPC473513
Remote Similarity	0.6408	NPC153467
Remote Similarity	0.6406	NPC9729
Remote Similarity	0.6398	NPC174758
Remote Similarity	0.639	NPC173080
Remote Similarity	0.6382	NPC257851
Remote Similarity	0.6381	NPC26872
Remote Similarity	0.6381	NPC51854
Remote Similarity	0.6379	NPC60621
Remote Similarity	0.6376	NPC242209
Remote Similarity	0.6371	NPC260434
Remote Similarity	0.6371	NPC113369
Remote Similarity	0.6371	NPC21461
Remote Similarity	0.6368	NPC26850
Remote Similarity	0.6368	NPC284678
Remote Similarity	0.6364	NPC17565
Remote Similarity	0.636	NPC475190
Remote Similarity	0.6356	NPC471762
Remote Similarity	0.6355	NPC224632
Remote Similarity	0.6349	NPC305984
Remote Similarity	0.6345	NPC49547
Remote Similarity	0.6341	NPC470018
Remote Similarity	0.6336	NPC234197
Remote Similarity	0.6336	NPC74619
Remote Similarity	0.6332	NPC280638
Remote Similarity	0.6327	NPC122436
Remote Similarity	0.6327	NPC65277
Remote Similarity	0.6325	NPC103388
Remote Similarity	0.6325	NPC223427
Remote Similarity	0.6322	NPC303658
Remote Similarity	0.6318	NPC26543
Remote Similarity	0.6316	NPC324149
Remote Similarity	0.6316	NPC74575
Remote Similarity	0.6316	NPC195268
Remote Similarity	0.6316	NPC133140
Remote Similarity	0.6314	NPC477805
Remote Similarity	0.6314	NPC477806
Remote Similarity	0.6314	NPC316756
Remote Similarity	0.6314	NPC477795
Remote Similarity	0.6314	NPC477796
Remote Similarity	0.6311	NPC310118
Remote Similarity	0.631	NPC473183
Remote Similarity	0.6301	NPC471615
Remote Similarity	0.6301	NPC125597
Remote Similarity	0.6296	NPC48317
Remote Similarity	0.6295	NPC473184
Remote Similarity	0.6293	NPC187558
Remote Similarity	0.6292	NPC478074
Remote Similarity	0.6292	NPC266931
Remote Similarity	0.6292	NPC282247
Remote Similarity	0.629	NPC66777
Remote Similarity	0.6287	NPC82548
Remote Similarity	0.628	NPC473186
Remote Similarity	0.6275	NPC2497
Remote Similarity	0.6267	NPC42591
Remote Similarity	0.6266	NPC477019
Remote Similarity	0.6261	NPC131017
Remote Similarity	0.6261	NPC174672
Remote Similarity	0.6255	NPC467439
Remote Similarity	0.6255	NPC473182
Remote Similarity	0.625	NPC157931
Remote Similarity	0.6245	NPC135549
Remote Similarity	0.6245	NPC235685
Remote Similarity	0.6245	NPC473317
Remote Similarity	0.624	NPC274982
Remote Similarity	0.6234	NPC70259
Remote Similarity	0.6234	NPC471304
Remote Similarity	0.6234	NPC11464
Remote Similarity	0.623	NPC24802
Remote Similarity	0.623	NPC39370
Remote Similarity	0.6229	NPC475070
Remote Similarity	0.6229	NPC470930
Remote Similarity	0.6223	NPC476578
Remote Similarity	0.6223	NPC476582
Remote Similarity	0.6223	NPC4071
Remote Similarity	0.622	NPC101350
Remote Similarity	0.6218	NPC18348
Remote Similarity	0.6218	NPC477111
Remote Similarity	0.6217	NPC329541
Remote Similarity	0.6215	NPC102593
Remote Similarity	0.6215	NPC196718
Remote Similarity	0.6214	NPC12100
Remote Similarity	0.6211	NPC46580
Remote Similarity	0.6207	NPC243834
Remote Similarity	0.6207	NPC70956
Remote Similarity	0.6204	NPC225279
Remote Similarity	0.6203	NPC477113
Remote Similarity	0.6199	NPC312872
Remote Similarity	0.6198	NPC53534
Remote Similarity	0.6197	NPC120070
Remote Similarity	0.619	NPC43787
Remote Similarity	0.619	NPC141053
Remote Similarity	0.619	NPC205934
Remote Similarity	0.6189	NPC473041
Remote Similarity	0.6188	NPC72980

Drug Structure

NPD1624 OpenBabel08211701082D 27 30 0 0 0 0 0 0 0 0999 V2000 1.4013 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2196 -2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 -3.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2196 -2.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -2.7681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -1.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6318 -1.3934 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 -4.6318 -3.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 -3.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2202 -4.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7196 -1.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 -0.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 18 2 0 0 0 0 6 19 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 21 2 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001198
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	45375953
ChEBI
CAS Number

Drug Properties

Molecular Weight	309.13
ALogP	-0.6103
MLogP	2.23
XLogP	2.11
HDA	7
HBD	3
Rotatable Bonds	5
TPSA	114.73
RO5 Violation	0