NPASS drugs

Drug Information

Drug ID:	NPD7007
Drug Name:	hygromycin derivatives (protozoal/bacterial infection), Pfizer
Molecular Formula:	C28H29F3N2O7
Canonical SMILES:	FCCCOc1cc(F)c(cc1F)/C=C(/C(=N[C@@H]1[C@H](O)[C@@H](O)[C@@H]2[C@H]([C@@H]1OCc1ccccc1C#N)OCO2)O)C
Standard InCHI:	InChI=1S/C28H29F3N2O7/c1-15(9-18-10-20(31)21(11-19(18)30)37-8-4-7-29)28(36)33-22-23(34)24(35)26-27(40-14-39-26)25(22)38-13-17-6-3-2-5-16(17)12-32/h2-3,5-6,9-11,22-27,34-35H,4,7-8,13-14H2,1H3,(H,33,36)/b15-9+/t22-,23+,24-,25-,26-,27+/m1/s1
Standard InCHIKey:	KWMXJVXBYMNMFG-YMJNWVGNSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7007

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	205
0.1-0.2	1124
0.2-0.3	3614
0.3-0.4	8742
0.4-0.5	4823
0.5-0.6	8925
0.6-0.7	3368
0.7-0.8	83
0.8-0.85	6
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	0.8198	NPC198741
Intermediate Similarity	0.8101	NPC474650
Intermediate Similarity	0.8046	NPC304846
Intermediate Similarity	0.8045	NPC474607
Intermediate Similarity	0.8035	NPC89199
Intermediate Similarity	0.8035	NPC54125
Intermediate Similarity	0.7989	NPC475794
Intermediate Similarity	0.7869	NPC474661
Intermediate Similarity	0.7869	NPC475919
Intermediate Similarity	0.7818	NPC178466
Intermediate Similarity	0.7818	NPC63628
Intermediate Similarity	0.7778	NPC1291
Intermediate Similarity	0.7778	NPC115343
Intermediate Similarity	0.7765	NPC289743
Intermediate Similarity	0.7765	NPC110374
Intermediate Similarity	0.7701	NPC69360
Intermediate Similarity	0.7654	NPC474953
Intermediate Similarity	0.7622	NPC34780
Intermediate Similarity	0.75	NPC182257
Intermediate Similarity	0.7449	NPC475768
Intermediate Similarity	0.7442	NPC139699
Intermediate Similarity	0.7442	NPC114659
Intermediate Similarity	0.7418	NPC477115
Intermediate Similarity	0.7412	NPC313414
Intermediate Similarity	0.7326	NPC277857
Intermediate Similarity	0.7326	NPC115144
Intermediate Similarity	0.7284	NPC198798
Intermediate Similarity	0.7283	NPC474051
Intermediate Similarity	0.7283	NPC471032
Intermediate Similarity	0.7283	NPC470935
Intermediate Similarity	0.7278	NPC195814
Intermediate Similarity	0.7273	NPC10221
Intermediate Similarity	0.7273	NPC140915
Intermediate Similarity	0.7273	NPC187028
Intermediate Similarity	0.7273	NPC18249
Intermediate Similarity	0.7273	NPC197741
Intermediate Similarity	0.7273	NPC305700
Intermediate Similarity	0.7253	NPC252960
Intermediate Similarity	0.7243	NPC187678
Intermediate Similarity	0.7225	NPC476743
Intermediate Similarity	0.7202	NPC254610
Intermediate Similarity	0.7189	NPC2314
Intermediate Similarity	0.7189	NPC228040
Intermediate Similarity	0.7184	NPC476744
Intermediate Similarity	0.7182	NPC218614
Intermediate Similarity	0.716	NPC29477
Intermediate Similarity	0.716	NPC36434
Intermediate Similarity	0.7159	NPC474560
Intermediate Similarity	0.7118	NPC77572
Intermediate Similarity	0.7118	NPC298821
Intermediate Similarity	0.7108	NPC471953
Intermediate Similarity	0.7105	NPC156576
Intermediate Similarity	0.7104	NPC90984
Intermediate Similarity	0.7102	NPC476742
Intermediate Similarity	0.7101	NPC25695
Intermediate Similarity	0.7101	NPC172818
Intermediate Similarity	0.7099	NPC62101
Intermediate Similarity	0.7099	NPC95733
Intermediate Similarity	0.7076	NPC123761
Intermediate Similarity	0.7074	NPC15919
Intermediate Similarity	0.7072	NPC4304
Intermediate Similarity	0.7069	NPC245974
Intermediate Similarity	0.7065	NPC100566
Intermediate Similarity	0.7062	NPC476741
Intermediate Similarity	0.7062	NPC127402
Intermediate Similarity	0.7059	NPC299583
Intermediate Similarity	0.7059	NPC49353
Intermediate Similarity	0.7053	NPC248642
Intermediate Similarity	0.7052	NPC136951
Intermediate Similarity	0.7052	NPC161155
Intermediate Similarity	0.7052	NPC97004
Intermediate Similarity	0.7049	NPC470936
Intermediate Similarity	0.7045	NPC182119
Intermediate Similarity	0.7043	NPC477640
Intermediate Similarity	0.7043	NPC470739
Intermediate Similarity	0.7043	NPC225597
Intermediate Similarity	0.7039	NPC87363
Intermediate Similarity	0.7037	NPC314213
Intermediate Similarity	0.7037	NPC211218
Intermediate Similarity	0.7033	NPC179250
Intermediate Similarity	0.7033	NPC50380
Intermediate Similarity	0.7011	NPC5462
Intermediate Similarity	0.7011	NPC97282
Intermediate Similarity	0.7	NPC204848
Intermediate Similarity	0.7	NPC315913
Intermediate Similarity	0.7	NPC160607
Intermediate Similarity	0.7	NPC312770
Intermediate Similarity	0.7	NPC41473
Intermediate Similarity	0.7	NPC14600
Remote Similarity	0.6994	NPC60249
Remote Similarity	0.6994	NPC302506
Remote Similarity	0.6989	NPC474475
Remote Similarity	0.6989	NPC311991
Remote Similarity	0.6984	NPC118633
Remote Similarity	0.6984	NPC148693
Remote Similarity	0.6984	NPC294790
Remote Similarity	0.6983	NPC56635
Remote Similarity	0.6979	NPC9867
Remote Similarity	0.6974	NPC24260
Remote Similarity	0.6961	NPC156348
Remote Similarity	0.6954	NPC470950
Remote Similarity	0.6954	NPC46092
Remote Similarity	0.6954	NPC247298
Remote Similarity	0.6954	NPC144314
Remote Similarity	0.6954	NPC185307
Remote Similarity	0.6947	NPC99179
Remote Similarity	0.6947	NPC126284
Remote Similarity	0.6944	NPC107602
Remote Similarity	0.6943	NPC214116
Remote Similarity	0.6936	NPC76871
Remote Similarity	0.6936	NPC108674
Remote Similarity	0.6935	NPC82533
Remote Similarity	0.6935	NPC158148
Remote Similarity	0.6935	NPC290759
Remote Similarity	0.6935	NPC475686
Remote Similarity	0.6935	NPC58766
Remote Similarity	0.6935	NPC266176
Remote Similarity	0.6933	NPC212176
Remote Similarity	0.6923	NPC215037
Remote Similarity	0.6923	NPC329837
Remote Similarity	0.6919	NPC477837
Remote Similarity	0.6919	NPC83289
Remote Similarity	0.6919	NPC50548
Remote Similarity	0.6919	NPC212850
Remote Similarity	0.6919	NPC189724
Remote Similarity	0.6919	NPC477838
Remote Similarity	0.6914	NPC283995
Remote Similarity	0.6914	NPC470235
Remote Similarity	0.6914	NPC129417
Remote Similarity	0.6914	NPC179521
Remote Similarity	0.6904	NPC149962
Remote Similarity	0.6897	NPC246947
Remote Similarity	0.6897	NPC472353
Remote Similarity	0.6897	NPC476356
Remote Similarity	0.6895	NPC314025
Remote Similarity	0.6893	NPC39657
Remote Similarity	0.689	NPC287429
Remote Similarity	0.6889	NPC474442
Remote Similarity	0.6886	NPC470706
Remote Similarity	0.6884	NPC123859
Remote Similarity	0.6882	NPC190332
Remote Similarity	0.6882	NPC187194
Remote Similarity	0.6882	NPC181653
Remote Similarity	0.6879	NPC193920
Remote Similarity	0.6875	NPC43508
Remote Similarity	0.6875	NPC476301
Remote Similarity	0.6875	NPC472154
Remote Similarity	0.6875	NPC38041
Remote Similarity	0.6875	NPC18979
Remote Similarity	0.6875	NPC23807
Remote Similarity	0.6875	NPC279298
Remote Similarity	0.6875	NPC22150
Remote Similarity	0.6875	NPC132771
Remote Similarity	0.6871	NPC476142
Remote Similarity	0.6868	NPC206736
Remote Similarity	0.6868	NPC195766
Remote Similarity	0.6862	NPC65403
Remote Similarity	0.686	NPC262328
Remote Similarity	0.686	NPC138738
Remote Similarity	0.686	NPC470413
Remote Similarity	0.686	NPC87777
Remote Similarity	0.6859	NPC244554
Remote Similarity	0.6859	NPC314656
Remote Similarity	0.6857	NPC473044
Remote Similarity	0.6854	NPC77359
Remote Similarity	0.6852	NPC469412
Remote Similarity	0.6852	NPC198734
Remote Similarity	0.6852	NPC269242
Remote Similarity	0.685	NPC242728
Remote Similarity	0.6845	NPC474491
Remote Similarity	0.6842	NPC79957
Remote Similarity	0.6842	NPC184938
Remote Similarity	0.6842	NPC101624
Remote Similarity	0.6842	NPC474470
Remote Similarity	0.6842	NPC237044
Remote Similarity	0.6839	NPC472711
Remote Similarity	0.6837	NPC475754
Remote Similarity	0.6836	NPC93610
Remote Similarity	0.6836	NPC241846
Remote Similarity	0.6836	NPC162193
Remote Similarity	0.6836	NPC288531
Remote Similarity	0.6836	NPC112861
Remote Similarity	0.6832	NPC159101
Remote Similarity	0.6828	NPC476002
Remote Similarity	0.6825	NPC152680
Remote Similarity	0.6825	NPC232386
Remote Similarity	0.6825	NPC190783
Remote Similarity	0.6824	NPC294166
Remote Similarity	0.6824	NPC25821
Remote Similarity	0.6824	NPC115022
Remote Similarity	0.6818	NPC217635
Remote Similarity	0.6818	NPC25292
Remote Similarity	0.6818	NPC472155
Remote Similarity	0.6818	NPC471063
Remote Similarity	0.6818	NPC473045
Remote Similarity	0.6818	NPC151704
Remote Similarity	0.6818	NPC79429
Remote Similarity	0.6818	NPC471667
Remote Similarity	0.6816	NPC51328
Remote Similarity	0.6816	NPC286235

Drug Structure

NPD7007 OpenBabel08211711352D 43 46 0 0 1 0 0 0 0 0999 V2000 -5.2812 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -4.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -4.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3434 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -4.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2094 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4773 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0132 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7453 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0132 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8793 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8793 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7453 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6831 1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8171 1.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8171 -0.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4152 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0754 -1.6910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8793 1.3090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8793 -2.6910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -2.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -0.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6113 -1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 2.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 3.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 1.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 29 1 0 0 0 0 8 37 1 0 0 0 0 9 15 2 0 0 0 0 9 18 1 0 0 0 0 10 18 2 0 0 0 0 10 20 1 0 0 0 0 11 19 2 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 32 3 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 33 1 6 0 0 0 23 24 1 0 0 0 0 23 34 1 6 0 0 0 24 26 1 0 0 0 0 24 35 1 1 0 0 0 25 27 1 0 0 0 0 25 38 1 6 0 0 0 26 27 1 0 0 0 0 26 39 1 1 0 0 0 27 40 1 1 0 0 0 28 33 2 3 0 0 0 28 36 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014203
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	562.19
ALogP	0.1072
MLogP	3.22
XLogP	3.978
HDA	8
HBD	3
Rotatable Bonds	17
TPSA	133.76
RO5 Violation	0