NPASS drugs

Drug Information

Drug ID:	NPD2299
Drug Name:	Mln-2480
Molecular Formula:	C17H12Cl2F3N7O2S
Canonical SMILES:	C[C@H](c1ncc(s1)C(=Nc1ncc(c(c1)C(F)(F)F)Cl)O)N=C(c1nc[nH]c(=N)c1Cl)O
Standard InCHI:	InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1
Standard InCHIKey:	VWMJHAFYPMOMGF-ZCFIWIBFSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2299

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	942
0.1-0.2	11241
0.2-0.3	13370
0.3-0.4	2583
0.4-0.5	1821
0.5-0.6	915
0.6-0.7	18
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	0.6514	NPC143325
Remote Similarity	0.6422	NPC469308
Remote Similarity	0.6154	NPC317054
Remote Similarity	0.6146	NPC49217
Remote Similarity	0.6127	NPC162268
Remote Similarity	0.6107	NPC39092
Remote Similarity	0.6095	NPC248454
Remote Similarity	0.6078	NPC225018
Remote Similarity	0.607	NPC471603
Remote Similarity	0.6055	NPC477166
Remote Similarity	0.6055	NPC304187
Remote Similarity	0.6051	NPC476454
Remote Similarity	0.6038	NPC164228
Remote Similarity	0.601	NPC471312
Remote Similarity	0.6	NPC216221
Remote Similarity	0.6	NPC138562
Remote Similarity	0.6	NPC470203
Remote Similarity	0.6	NPC471322
Remote Similarity	0.599	NPC475920
Remote Similarity	0.599	NPC120070
Remote Similarity	0.5981	NPC163055
Remote Similarity	0.597	NPC469975
Remote Similarity	0.5961	NPC41982
Remote Similarity	0.5957	NPC77022
Remote Similarity	0.5951	NPC470204
Remote Similarity	0.5951	NPC122141
Remote Similarity	0.595	NPC282531
Remote Similarity	0.5931	NPC212742
Remote Similarity	0.5923	NPC147983
Remote Similarity	0.5923	NPC177996
Remote Similarity	0.5917	NPC472289
Remote Similarity	0.5916	NPC101165
Remote Similarity	0.5891	NPC216713
Remote Similarity	0.5888	NPC249662
Remote Similarity	0.5882	NPC476464
Remote Similarity	0.5872	NPC149014
Remote Similarity	0.5867	NPC32002
Remote Similarity	0.5867	NPC315348
Remote Similarity	0.5856	NPC294693
Remote Similarity	0.5855	NPC62151
Remote Similarity	0.585	NPC143872
Remote Similarity	0.5845	NPC282231
Remote Similarity	0.5842	NPC105818
Remote Similarity	0.5842	NPC24678
Remote Similarity	0.5837	NPC473342
Remote Similarity	0.5837	NPC474561
Remote Similarity	0.5837	NPC477167
Remote Similarity	0.5837	NPC49954
Remote Similarity	0.5833	NPC478030
Remote Similarity	0.583	NPC173344
Remote Similarity	0.5829	NPC470498
Remote Similarity	0.5825	NPC477591
Remote Similarity	0.5821	NPC471957
Remote Similarity	0.5805	NPC169586
Remote Similarity	0.5803	NPC314646
Remote Similarity	0.5802	NPC313730
Remote Similarity	0.58	NPC159856
Remote Similarity	0.5798	NPC27740
Remote Similarity	0.5797	NPC279918
Remote Similarity	0.5789	NPC306397
Remote Similarity	0.5789	NPC41333
Remote Similarity	0.5789	NPC212125
Remote Similarity	0.5782	NPC91895
Remote Similarity	0.5767	NPC176199
Remote Similarity	0.5767	NPC215795
Remote Similarity	0.576	NPC471609
Remote Similarity	0.576	NPC48938
Remote Similarity	0.5751	NPC256893
Remote Similarity	0.5749	NPC92796
Remote Similarity	0.5749	NPC135141
Remote Similarity	0.5742	NPC194640
Remote Similarity	0.5738	NPC84268
Remote Similarity	0.5735	NPC63751
Remote Similarity	0.5734	NPC108011
Remote Similarity	0.5726	NPC193370
Remote Similarity	0.5721	NPC131718
Remote Similarity	0.5721	NPC59269
Remote Similarity	0.5721	NPC68354
Remote Similarity	0.5721	NPC204141
Remote Similarity	0.5721	NPC314372
Remote Similarity	0.5714	NPC477420
Remote Similarity	0.5714	NPC37548
Remote Similarity	0.5714	NPC29702
Remote Similarity	0.5714	NPC477418
Remote Similarity	0.5708	NPC194411
Remote Similarity	0.5708	NPC49051
Remote Similarity	0.5707	NPC161108
Remote Similarity	0.57	NPC190296
Remote Similarity	0.57	NPC469897
Remote Similarity	0.5697	NPC316756
Remote Similarity	0.5694	NPC11126
Remote Similarity	0.5689	NPC242209
Remote Similarity	0.5687	NPC54988
Remote Similarity	0.5687	NPC160105
Remote Similarity	0.5685	NPC130570
Remote Similarity	0.5684	NPC124636
Remote Similarity	0.5684	NPC54981
Remote Similarity	0.5679	NPC107160
Remote Similarity	0.5668	NPC314491
Remote Similarity	0.5668	NPC16659
Remote Similarity	0.5668	NPC24864
Remote Similarity	0.5668	NPC278902
Remote Similarity	0.5667	NPC469813
Remote Similarity	0.5667	NPC476446
Remote Similarity	0.5667	NPC78375
Remote Similarity	0.5662	NPC228835
Remote Similarity	0.5659	NPC470823
Remote Similarity	0.5654	NPC314603
Remote Similarity	0.5648	NPC240088
Remote Similarity	0.5648	NPC473380
Remote Similarity	0.5642	NPC307191
Remote Similarity	0.5641	NPC147810
Remote Similarity	0.5638	NPC48564
Remote Similarity	0.5638	NPC182570
Remote Similarity	0.5638	NPC265605
Remote Similarity	0.5637	NPC321911
Remote Similarity	0.5637	NPC187951
Remote Similarity	0.5636	NPC282247
Remote Similarity	0.5636	NPC15102
Remote Similarity	0.5631	NPC469786
Remote Similarity	0.5631	NPC25008
Remote Similarity	0.5631	NPC469763
Remote Similarity	0.5631	NPC73952
Remote Similarity	0.5631	NPC469760
Remote Similarity	0.5631	NPC259644
Remote Similarity	0.5631	NPC469765
Remote Similarity	0.5628	NPC37423
Remote Similarity	0.5628	NPC275305
Remote Similarity	0.5622	NPC265710
Remote Similarity	0.5606	NPC125746
Remote Similarity	0.5604	NPC229055
Remote Similarity	0.5604	NPC70922
Remote Similarity	0.5604	NPC470507
Remote Similarity	0.5604	NPC38736
Remote Similarity	0.5604	NPC75540
Remote Similarity	0.5604	NPC211572
Remote Similarity	0.5604	NPC80597
Remote Similarity	0.5604	NPC212376
Remote Similarity	0.5602	NPC146373
Remote Similarity	0.5602	NPC288785
Remote Similarity	0.5602	NPC166424
Remote Similarity	0.5602	NPC245244

Drug Structure

NPD2299 OpenBabel08211702172D 36 38 0 0 1 0 0 0 0 0999 V2000 2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 -0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4662 1.3975 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 4.3776 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.0933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6472 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0540 0.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2350 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0485 0.6930 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 2.5933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3395 -2.1286 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4260 -1.7218 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2295 -1.0295 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 1.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 1.2930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 0.2749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 -1.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 2.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 1.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -0.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 -1.3431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 3.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 0 2 10 1 0 0 0 0 3 8 2 0 0 0 0 3 24 1 0 0 0 0 4 9 2 0 0 0 0 4 25 1 0 0 0 0 5 26 2 0 0 0 0 5 27 1 0 0 0 0 6 1 1 6 0 0 0 6 16 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 24 2 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 23 2 0 0 0 0 13 27 1 0 0 0 0 14 29 2 3 0 0 0 14 30 1 0 0 0 0 15 28 2 3 0 0 0 15 31 1 0 0 0 0 16 25 2 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 23 33 1 0 0 0 0 27 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002316
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25161177
ChEBI
CAS Number

Drug Properties

Molecular Weight	505.01
ALogP	2.0375
MLogP	1.68
XLogP	3.851
HDA	9
HBD	4
Rotatable Bonds	14
TPSA	167.44
RO5 Violation	0