NPASS drugs

Drug Information

Drug ID:	NPD6130
Drug Name:	Mln-8054
Molecular Formula:	C25H15ClF2N4O2
Canonical SMILES:	Clc1ccc2c(c1)C(=NCc1c2nc(nc1)Nc1ccc(cc1)C(=O)O)c1c(F)cccc1F
Standard InCHI:	InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
Standard InCHIKey:	HHFBDROWDBDFBR-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6130

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	452
0.1-0.2	3204
0.2-0.3	10411
0.3-0.4	12575
0.4-0.5	2098
0.5-0.6	1868
0.6-0.7	282
0.7-0.8	0
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
Remote Similarity	0.6968	NPC83111
Remote Similarity	0.6942	NPC116622
Remote Similarity	0.6914	NPC74619
Remote Similarity	0.68	NPC295452
Remote Similarity	0.68	NPC171393
Remote Similarity	0.6776	NPC267853
Remote Similarity	0.6766	NPC82370
Remote Similarity	0.6754	NPC474916
Remote Similarity	0.6748	NPC244897
Remote Similarity	0.6736	NPC229893
Remote Similarity	0.6723	NPC309845
Remote Similarity	0.6721	NPC192712
Remote Similarity	0.671	NPC57398
Remote Similarity	0.6709	NPC282247
Remote Similarity	0.6694	NPC316411
Remote Similarity	0.668	NPC63109
Remote Similarity	0.6667	NPC130570
Remote Similarity	0.6653	NPC147983
Remote Similarity	0.6653	NPC177996
Remote Similarity	0.664	NPC104712
Remote Similarity	0.664	NPC315062
Remote Similarity	0.6638	NPC328318
Remote Similarity	0.6638	NPC328596
Remote Similarity	0.6611	NPC237740
Remote Similarity	0.6609	NPC131887
Remote Similarity	0.6599	NPC472844
Remote Similarity	0.6597	NPC471603
Remote Similarity	0.6596	NPC243850
Remote Similarity	0.6592	NPC207851
Remote Similarity	0.6578	NPC254762
Remote Similarity	0.6578	NPC278434
Remote Similarity	0.6569	NPC317752
Remote Similarity	0.6553	NPC317373
Remote Similarity	0.6537	NPC67288
Remote Similarity	0.6527	NPC318299
Remote Similarity	0.6518	NPC285923
Remote Similarity	0.6516	NPC111275
Remote Similarity	0.6515	NPC62995
Remote Similarity	0.6511	NPC327592
Remote Similarity	0.6506	NPC477112
Remote Similarity	0.6486	NPC164340
Remote Similarity	0.6485	NPC72956
Remote Similarity	0.6476	NPC472289
Remote Similarity	0.646	NPC62749
Remote Similarity	0.6458	NPC6865
Remote Similarity	0.6458	NPC118940
Remote Similarity	0.6458	NPC471194
Remote Similarity	0.6458	NPC471193
Remote Similarity	0.6458	NPC153980
Remote Similarity	0.6453	NPC471944
Remote Similarity	0.6438	NPC164664
Remote Similarity	0.6434	NPC48317
Remote Similarity	0.6429	NPC116555
Remote Similarity	0.6422	NPC141454
Remote Similarity	0.6422	NPC41717
Remote Similarity	0.6414	NPC472064
Remote Similarity	0.6411	NPC470018
Remote Similarity	0.6407	NPC202812
Remote Similarity	0.6404	NPC321708
Remote Similarity	0.6395	NPC178858
Remote Similarity	0.6388	NPC160381
Remote Similarity	0.6379	NPC36405
Remote Similarity	0.6379	NPC471192
Remote Similarity	0.6364	NPC250448
Remote Similarity	0.636	NPC156003
Remote Similarity	0.636	NPC77101
Remote Similarity	0.6357	NPC208522
Remote Similarity	0.6356	NPC476073
Remote Similarity	0.6352	NPC227582
Remote Similarity	0.6352	NPC27041
Remote Similarity	0.6352	NPC267811
Remote Similarity	0.6345	NPC472065
Remote Similarity	0.6341	NPC276657
Remote Similarity	0.634	NPC213308
Remote Similarity	0.6332	NPC44354
Remote Similarity	0.6318	NPC78020
Remote Similarity	0.6316	NPC473317
Remote Similarity	0.6307	NPC470020
Remote Similarity	0.6306	NPC208060
Remote Similarity	0.6295	NPC237188
Remote Similarity	0.6295	NPC157583
Remote Similarity	0.6293	NPC45850
Remote Similarity	0.629	NPC220851
Remote Similarity	0.6286	NPC472285
Remote Similarity	0.6286	NPC469727
Remote Similarity	0.6283	NPC477891
Remote Similarity	0.6278	NPC139763
Remote Similarity	0.6278	NPC110500
Remote Similarity	0.6278	NPC149155
Remote Similarity	0.6278	NPC203468
Remote Similarity	0.6277	NPC138370
Remote Similarity	0.6276	NPC471191
Remote Similarity	0.6274	NPC471536
Remote Similarity	0.6271	NPC252338
Remote Similarity	0.6267	NPC55772
Remote Similarity	0.6266	NPC146724
Remote Similarity	0.6266	NPC472070
Remote Similarity	0.6265	NPC322482
Remote Similarity	0.6261	NPC165599
Remote Similarity	0.626	NPC264285
Remote Similarity	0.6255	NPC74575
Remote Similarity	0.625	NPC267885
Remote Similarity	0.6245	NPC54537
Remote Similarity	0.624	NPC125597
Remote Similarity	0.624	NPC476818
Remote Similarity	0.6236	NPC56271
Remote Similarity	0.6234	NPC154339
Remote Similarity	0.623	NPC31700
Remote Similarity	0.6229	NPC284338
Remote Similarity	0.622	NPC207686
Remote Similarity	0.622	NPC49547
Remote Similarity	0.6218	NPC472069
Remote Similarity	0.6218	NPC472063
Remote Similarity	0.6218	NPC472062
Remote Similarity	0.6213	NPC90229
Remote Similarity	0.6213	NPC106824
Remote Similarity	0.6211	NPC144114
Remote Similarity	0.621	NPC224632
Remote Similarity	0.6205	NPC303225
Remote Similarity	0.6203	NPC315491
Remote Similarity	0.6203	NPC45459
Remote Similarity	0.6195	NPC126709
Remote Similarity	0.6195	NPC213468
Remote Similarity	0.6195	NPC283219
Remote Similarity	0.6195	NPC248041
Remote Similarity	0.619	NPC476491
Remote Similarity	0.6187	NPC15801
Remote Similarity	0.6186	NPC102008
Remote Similarity	0.6183	NPC244741
Remote Similarity	0.6176	NPC478009
Remote Similarity	0.6176	NPC478010
Remote Similarity	0.6174	NPC315555
Remote Similarity	0.6167	NPC473376
Remote Similarity	0.6164	NPC322644
Remote Similarity	0.616	NPC123395
Remote Similarity	0.616	NPC16352
Remote Similarity	0.6157	NPC39679
Remote Similarity	0.6157	NPC266249
Remote Similarity	0.6154	NPC267343
Remote Similarity	0.6151	NPC471617
Remote Similarity	0.6148	NPC1203
Remote Similarity	0.6148	NPC477549
Remote Similarity	0.6143	NPC116961
Remote Similarity	0.6141	NPC175602
Remote Similarity	0.613	NPC282103
Remote Similarity	0.6126	NPC328186
Remote Similarity	0.6126	NPC122968
Remote Similarity	0.6126	NPC228377
Remote Similarity	0.6126	NPC477787
Remote Similarity	0.6121	NPC183805
Remote Similarity	0.6118	NPC34837
Remote Similarity	0.6118	NPC316841
Remote Similarity	0.6116	NPC249614
Remote Similarity	0.6116	NPC193238
Remote Similarity	0.6116	NPC273532
Remote Similarity	0.6114	NPC243058
Remote Similarity	0.6113	NPC469928
Remote Similarity	0.6113	NPC330009
Remote Similarity	0.6111	NPC216550
Remote Similarity	0.6107	NPC123839
Remote Similarity	0.6106	NPC84347
Remote Similarity	0.6104	NPC118084
Remote Similarity	0.6104	NPC235684
Remote Similarity	0.6102	NPC245916
Remote Similarity	0.61	NPC314648
Remote Similarity	0.6099	NPC278874
Remote Similarity	0.6097	NPC478006
Remote Similarity	0.6096	NPC216612
Remote Similarity	0.6094	NPC329858
Remote Similarity	0.6092	NPC74413
Remote Similarity	0.6092	NPC241024
Remote Similarity	0.6091	NPC477111
Remote Similarity	0.6087	NPC103687
Remote Similarity	0.6087	NPC132631
Remote Similarity	0.6085	NPC329541
Remote Similarity	0.6085	NPC35042
Remote Similarity	0.6085	NPC470017
Remote Similarity	0.6083	NPC260900
Remote Similarity	0.6082	NPC87413
Remote Similarity	0.6082	NPC9894
Remote Similarity	0.6081	NPC315467
Remote Similarity	0.608	NPC272174
Remote Similarity	0.6079	NPC15573
Remote Similarity	0.6079	NPC183662
Remote Similarity	0.6079	NPC217372
Remote Similarity	0.6079	NPC219848
Remote Similarity	0.6076	NPC473814
Remote Similarity	0.6076	NPC74153
Remote Similarity	0.6076	NPC78767
Remote Similarity	0.6074	NPC477113
Remote Similarity	0.6073	NPC478157
Remote Similarity	0.607	NPC71037
Remote Similarity	0.6069	NPC142385
Remote Similarity	0.6066	NPC61038
Remote Similarity	0.6064	NPC473310
Remote Similarity	0.6063	NPC323244
Remote Similarity	0.6057	NPC219087
Remote Similarity	0.6057	NPC110182
Remote Similarity	0.6056	NPC474896
Remote Similarity	0.6056	NPC60621

Drug Structure

NPD6130 OpenBabel08211709092D 36 40 0 0 0 0 0 0 0 0999 V2000 6.0567 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 1.8121 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3531 1.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -2.1235 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 -1.7321 3.0000 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 3.0082 1.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5567 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5567 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 -1.0000 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 3.0567 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 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 3.6884 2.3226 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 -2.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 0.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 -1.9010 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 -1.7321 0.0000 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 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 19 1 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 4 13 2 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 24 1 0 0 0 0 14 22 1 0 0 0 0 15 26 1 0 0 0 0 16 31 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 22 32 2 0 0 0 0 23 29 2 0 0 0 0 24 33 1 0 0 0 0 24 34 2 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 31 35 1 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000169
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11712649
ChEBI
CAS Number

Drug Properties

Molecular Weight	476.09
ALogP	0.7253
MLogP	3.22
XLogP	5.558
HDA	6
HBD	2
Rotatable Bonds	8
TPSA	87.47
RO5 Violation	1