NPASS drugs

Drug Information

Drug ID:	NPD1835
Drug Name:	IMD-2560
Molecular Formula:	C15H8ClF6NO2
Canonical SMILES:	Clc1ccc(c(c1)C(=Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)O)O
Standard InCHI:	InChI=1S/C15H8ClF6NO2/c16-9-1-2-12(24)11(6-9)13(25)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6,24H,(H,23,25)
Standard InCHIKey:	CHILCFMQWMQVAL-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1835

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	270
0.1-0.2	2389
0.2-0.3	10087
0.3-0.4	3148
0.4-0.5	12114
0.5-0.6	2735
0.6-0.7	143
0.7-0.8	4
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	0.719	NPC126637
Intermediate Similarity	0.7042	NPC222982
Intermediate Similarity	0.7024	NPC238430
Intermediate Similarity	0.7006	NPC232872
Remote Similarity	0.6872	NPC295287
Remote Similarity	0.6786	NPC153690
Remote Similarity	0.6786	NPC306366
Remote Similarity	0.6765	NPC204179
Remote Similarity	0.6753	NPC313466
Remote Similarity	0.6752	NPC166667
Remote Similarity	0.6746	NPC475983
Remote Similarity	0.673	NPC314113
Remote Similarity	0.6727	NPC184161
Remote Similarity	0.6714	NPC76327
Remote Similarity	0.6708	NPC323798
Remote Similarity	0.6627	NPC291359
Remote Similarity	0.662	NPC255721
Remote Similarity	0.6584	NPC470090
Remote Similarity	0.6577	NPC317564
Remote Similarity	0.6573	NPC9336
Remote Similarity	0.6531	NPC147957
Remote Similarity	0.6496	NPC315921
Remote Similarity	0.6479	NPC37584
Remote Similarity	0.6452	NPC197680
Remote Similarity	0.6452	NPC259098
Remote Similarity	0.6437	NPC19555
Remote Similarity	0.6434	NPC24101
Remote Similarity	0.6434	NPC96224
Remote Similarity	0.6414	NPC227553
Remote Similarity	0.6409	NPC471785
Remote Similarity	0.64	NPC208280
Remote Similarity	0.6364	NPC288430
Remote Similarity	0.6364	NPC257354
Remote Similarity	0.6358	NPC106688
Remote Similarity	0.6346	NPC477839
Remote Similarity	0.6339	NPC474498
Remote Similarity	0.6335	NPC316574
Remote Similarity	0.6331	NPC219383
Remote Similarity	0.6319	NPC311936
Remote Similarity	0.6319	NPC215747
Remote Similarity	0.6319	NPC192939
Remote Similarity	0.6313	NPC168153
Remote Similarity	0.6309	NPC82963
Remote Similarity	0.6303	NPC477890
Remote Similarity	0.6301	NPC235628
Remote Similarity	0.6298	NPC265383
Remote Similarity	0.6284	NPC119579
Remote Similarity	0.6275	NPC42644
Remote Similarity	0.627	NPC180253
Remote Similarity	0.627	NPC219170
Remote Similarity	0.6267	NPC311737
Remote Similarity	0.6267	NPC38458
Remote Similarity	0.6264	NPC260118
Remote Similarity	0.6258	NPC325013
Remote Similarity	0.6258	NPC33402
Remote Similarity	0.625	NPC184437
Remote Similarity	0.625	NPC28425
Remote Similarity	0.6242	NPC60553
Remote Similarity	0.6233	NPC474149
Remote Similarity	0.623	NPC272375
Remote Similarity	0.6225	NPC5932
Remote Similarity	0.6221	NPC477889
Remote Similarity	0.6221	NPC10875
Remote Similarity	0.6221	NPC10730
Remote Similarity	0.6209	NPC284078
Remote Similarity	0.6207	NPC146096
Remote Similarity	0.6201	NPC225381
Remote Similarity	0.6197	NPC178902
Remote Similarity	0.6188	NPC9475
Remote Similarity	0.6184	NPC43275
Remote Similarity	0.6181	NPC231705
Remote Similarity	0.6176	NPC322283
Remote Similarity	0.6174	NPC118202
Remote Similarity	0.6171	NPC72291
Remote Similarity	0.6171	NPC191863
Remote Similarity	0.6171	NPC289776
Remote Similarity	0.6171	NPC133470
Remote Similarity	0.6171	NPC199737
Remote Similarity	0.617	NPC70201
Remote Similarity	0.6167	NPC95412
Remote Similarity	0.6164	NPC185313
Remote Similarity	0.6164	NPC258056
Remote Similarity	0.6162	NPC276060
Remote Similarity	0.6159	NPC128062
Remote Similarity	0.6159	NPC181526
Remote Similarity	0.6154	NPC472331
Remote Similarity	0.6154	NPC274002
Remote Similarity	0.6154	NPC126515
Remote Similarity	0.615	NPC22928
Remote Similarity	0.6149	NPC103250
Remote Similarity	0.6145	NPC83241
Remote Similarity	0.6139	NPC26576
Remote Similarity	0.6138	NPC142297
Remote Similarity	0.6133	NPC244403
Remote Similarity	0.6129	NPC471314
Remote Similarity	0.6129	NPC471315
Remote Similarity	0.6117	NPC112676
Remote Similarity	0.6111	NPC474409
Remote Similarity	0.6107	NPC264782
Remote Similarity	0.6102	NPC471178
Remote Similarity	0.6096	NPC69213
Remote Similarity	0.6096	NPC61885
Remote Similarity	0.6096	NPC63698
Remote Similarity	0.6087	NPC271440
Remote Similarity	0.6084	NPC311660
Remote Similarity	0.6084	NPC168829
Remote Similarity	0.6084	NPC178681
Remote Similarity	0.608	NPC59779
Remote Similarity	0.608	NPC124542
Remote Similarity	0.608	NPC471177
Remote Similarity	0.6078	NPC268572
Remote Similarity	0.6071	NPC473874
Remote Similarity	0.6067	NPC205652
Remote Similarity	0.6064	NPC128751
Remote Similarity	0.6064	NPC246700
Remote Similarity	0.6054	NPC316052
Remote Similarity	0.6054	NPC212535
Remote Similarity	0.6053	NPC283468
Remote Similarity	0.6053	NPC294244
Remote Similarity	0.6045	NPC473057
Remote Similarity	0.6042	NPC256838
Remote Similarity	0.6042	NPC288411
Remote Similarity	0.6042	NPC102216
Remote Similarity	0.6042	NPC119860
Remote Similarity	0.6039	NPC67791
Remote Similarity	0.6038	NPC101372
Remote Similarity	0.6033	NPC478032
Remote Similarity	0.6032	NPC296742
Remote Similarity	0.6032	NPC469497
Remote Similarity	0.6032	NPC471593
Remote Similarity	0.6032	NPC106833
Remote Similarity	0.6028	NPC107619
Remote Similarity	0.6027	NPC44836
Remote Similarity	0.6026	NPC317254
Remote Similarity	0.6026	NPC37302
Remote Similarity	0.6025	NPC48909
Remote Similarity	0.6024	NPC280853
Remote Similarity	0.6014	NPC45040
Remote Similarity	0.6014	NPC204210
Remote Similarity	0.6013	NPC122009
Remote Similarity	0.6	NPC138942
Remote Similarity	0.6	NPC474839
Remote Similarity	0.6	NPC471778
Remote Similarity	0.6	NPC161292
Remote Similarity	0.6	NPC315829
Remote Similarity	0.6	NPC211551
Remote Similarity	0.6	NPC91452
Remote Similarity	0.599	NPC29472
Remote Similarity	0.5989	NPC94943
Remote Similarity	0.5988	NPC301702
Remote Similarity	0.5988	NPC285016
Remote Similarity	0.5988	NPC245657
Remote Similarity	0.5988	NPC193334
Remote Similarity	0.5979	NPC224293
Remote Similarity	0.5978	NPC88363
Remote Similarity	0.5976	NPC159589
Remote Similarity	0.5973	NPC163674
Remote Similarity	0.5973	NPC476632
Remote Similarity	0.5973	NPC225679
Remote Similarity	0.5973	NPC4493
Remote Similarity	0.5973	NPC165770
Remote Similarity	0.5972	NPC168393
Remote Similarity	0.5967	NPC310894
Remote Similarity	0.5967	NPC112336
Remote Similarity	0.5967	NPC474814
Remote Similarity	0.5964	NPC471596
Remote Similarity	0.5963	NPC246991
Remote Similarity	0.596	NPC470550
Remote Similarity	0.5959	NPC54765
Remote Similarity	0.5959	NPC248904
Remote Similarity	0.5957	NPC33168
Remote Similarity	0.5956	NPC288943
Remote Similarity	0.5955	NPC159319
Remote Similarity	0.5944	NPC29601
Remote Similarity	0.5944	NPC44161
Remote Similarity	0.5942	NPC47950
Remote Similarity	0.5936	NPC190007
Remote Similarity	0.5936	NPC315934
Remote Similarity	0.5936	NPC477392
Remote Similarity	0.5935	NPC112823
Remote Similarity	0.5935	NPC41801
Remote Similarity	0.5935	NPC252817
Remote Similarity	0.5933	NPC43525
Remote Similarity	0.5932	NPC231862
Remote Similarity	0.5929	NPC151715
Remote Similarity	0.5928	NPC477838
Remote Similarity	0.5928	NPC477837
Remote Similarity	0.5928	NPC153042
Remote Similarity	0.5926	NPC476689
Remote Similarity	0.5926	NPC476685
Remote Similarity	0.5926	NPC476687
Remote Similarity	0.5924	NPC283152
Remote Similarity	0.5924	NPC151237
Remote Similarity	0.5916	NPC475411
Remote Similarity	0.5912	NPC29477
Remote Similarity	0.5904	NPC477391
Remote Similarity	0.5904	NPC132751
Remote Similarity	0.5903	NPC51015
Remote Similarity	0.5903	NPC100340
Remote Similarity	0.5903	NPC143659

Drug Structure

NPD1835 OpenBabel08211701082D 27 28 0 0 0 0 0 0 0 0999 V2000 0.8660 1.5000 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 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 -5.1962 0.0000 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 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 -0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -3.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 -2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 24 1 0 0 0 0 13 23 2 3 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012862
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	383.01
ALogP	2.3986
MLogP	2.01
XLogP	6.532
HDA	2
HBD	2
Rotatable Bonds	13
TPSA	52.82
RO5 Violation	1