NPASS drugs

Drug Information

Drug ID:	NPD2723
Drug Name:	Delafloxacin
Molecular Formula:	C18H12ClF3N4O4
Canonical SMILES:	OC1CN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)c1[nH]c(=N)c(cc1F)F
Standard InCHI:	InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)
Standard InCHIKey:	DYDCPNMLZGFQTM-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2723

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	232
0.1-0.2	1866
0.2-0.3	10880
0.3-0.4	13727
0.4-0.5	3395
0.5-0.6	752
0.6-0.7	35
0.7-0.8	3
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	0.7969	NPC316141
Intermediate Similarity	0.7358	NPC292265
Intermediate Similarity	0.7179	NPC318183
Remote Similarity	0.6667	NPC182057
Remote Similarity	0.6667	NPC147298
Remote Similarity	0.6667	NPC131450
Remote Similarity	0.6618	NPC14849
Remote Similarity	0.6601	NPC328611
Remote Similarity	0.6601	NPC248862
Remote Similarity	0.6516	NPC330683
Remote Similarity	0.6516	NPC329567
Remote Similarity	0.6381	NPC285923
Remote Similarity	0.6368	NPC473815
Remote Similarity	0.6256	NPC138293
Remote Similarity	0.6256	NPC113056
Remote Similarity	0.625	NPC471155
Remote Similarity	0.6222	NPC270241
Remote Similarity	0.6205	NPC225400
Remote Similarity	0.6178	NPC470786
Remote Similarity	0.6178	NPC472538
Remote Similarity	0.6154	NPC106118
Remote Similarity	0.6154	NPC314186
Remote Similarity	0.615	NPC97584
Remote Similarity	0.6124	NPC475594
Remote Similarity	0.6108	NPC154478
Remote Similarity	0.6095	NPC475607
Remote Similarity	0.6089	NPC84317
Remote Similarity	0.6085	NPC475685
Remote Similarity	0.6066	NPC474081
Remote Similarity	0.6063	NPC471199
Remote Similarity	0.6049	NPC293458
Remote Similarity	0.6048	NPC470548
Remote Similarity	0.6045	NPC202812
Remote Similarity	0.6044	NPC295548
Remote Similarity	0.6038	NPC474041
Remote Similarity	0.6038	NPC475761
Remote Similarity	0.6009	NPC471197
Remote Similarity	0.6	NPC43477
Remote Similarity	0.5983	NPC471198
Remote Similarity	0.5979	NPC194562
Remote Similarity	0.5951	NPC36495
Remote Similarity	0.5949	NPC472243
Remote Similarity	0.593	NPC478039
Remote Similarity	0.593	NPC324445
Remote Similarity	0.5926	NPC471742
Remote Similarity	0.5924	NPC177261
Remote Similarity	0.5922	NPC27904
Remote Similarity	0.5905	NPC472118
Remote Similarity	0.5902	NPC123241
Remote Similarity	0.5894	NPC88970
Remote Similarity	0.5891	NPC314223
Remote Similarity	0.5888	NPC218594
Remote Similarity	0.5888	NPC99043
Remote Similarity	0.5888	NPC472241
Remote Similarity	0.5879	NPC472242
Remote Similarity	0.5874	NPC472539
Remote Similarity	0.5874	NPC472540
Remote Similarity	0.5874	NPC470787
Remote Similarity	0.5872	NPC15384
Remote Similarity	0.5872	NPC244425
Remote Similarity	0.587	NPC285192
Remote Similarity	0.5864	NPC314098
Remote Similarity	0.5848	NPC472542
Remote Similarity	0.5848	NPC472541
Remote Similarity	0.5847	NPC248601
Remote Similarity	0.5841	NPC186669
Remote Similarity	0.5838	NPC2823
Remote Similarity	0.5837	NPC471130
Remote Similarity	0.5826	NPC52262
Remote Similarity	0.5814	NPC475094
Remote Similarity	0.5812	NPC472245
Remote Similarity	0.5806	NPC470317
Remote Similarity	0.5802	NPC355
Remote Similarity	0.5792	NPC300596
Remote Similarity	0.5792	NPC237649
Remote Similarity	0.5787	NPC242933
Remote Similarity	0.5783	NPC471191
Remote Similarity	0.5783	NPC112839
Remote Similarity	0.5783	NPC137437
Remote Similarity	0.5782	NPC224970
Remote Similarity	0.5782	NPC223595
Remote Similarity	0.5782	NPC167724
Remote Similarity	0.5773	NPC253476
Remote Similarity	0.5773	NPC14994
Remote Similarity	0.5764	NPC144691
Remote Similarity	0.5763	NPC471192
Remote Similarity	0.576	NPC243782
Remote Similarity	0.575	NPC136002
Remote Similarity	0.5749	NPC61013
Remote Similarity	0.5744	NPC300299
Remote Similarity	0.5742	NPC253667
Remote Similarity	0.5742	NPC35510
Remote Similarity	0.5735	NPC182131
Remote Similarity	0.5727	NPC150308
Remote Similarity	0.5721	NPC193410
Remote Similarity	0.5721	NPC471195
Remote Similarity	0.5721	NPC471196
Remote Similarity	0.5721	NPC313293
Remote Similarity	0.572	NPC185172
Remote Similarity	0.5714	NPC189116
Remote Similarity	0.5707	NPC117032
Remote Similarity	0.5699	NPC316746
Remote Similarity	0.5696	NPC177996
Remote Similarity	0.5696	NPC147983
Remote Similarity	0.5694	NPC248117
Remote Similarity	0.5684	NPC472244
Remote Similarity	0.5684	NPC470343
Remote Similarity	0.5683	NPC218733
Remote Similarity	0.5683	NPC138615
Remote Similarity	0.5683	NPC265642
Remote Similarity	0.5683	NPC132874
Remote Similarity	0.568	NPC295021
Remote Similarity	0.5678	NPC471164
Remote Similarity	0.5677	NPC150863
Remote Similarity	0.5676	NPC316405
Remote Similarity	0.5668	NPC6974
Remote Similarity	0.5667	NPC472117
Remote Similarity	0.5667	NPC476231
Remote Similarity	0.5662	NPC159963
Remote Similarity	0.566	NPC72956
Remote Similarity	0.5657	NPC24661
Remote Similarity	0.5657	NPC44357
Remote Similarity	0.5652	NPC1464
Remote Similarity	0.565	NPC5630
Remote Similarity	0.5648	NPC264482
Remote Similarity	0.5648	NPC314431
Remote Similarity	0.5648	NPC280807
Remote Similarity	0.5648	NPC471743
Remote Similarity	0.5648	NPC203202
Remote Similarity	0.5638	NPC257490
Remote Similarity	0.5636	NPC471194
Remote Similarity	0.5636	NPC153980
Remote Similarity	0.5636	NPC471193
Remote Similarity	0.5636	NPC6865
Remote Similarity	0.5635	NPC265592
Remote Similarity	0.5635	NPC275134
Remote Similarity	0.5634	NPC470971
Remote Similarity	0.5628	NPC207554
Remote Similarity	0.5625	NPC307437
Remote Similarity	0.5625	NPC203628
Remote Similarity	0.5625	NPC58827
Remote Similarity	0.5625	NPC72473
Remote Similarity	0.5622	NPC314287
Remote Similarity	0.5622	NPC478075
Remote Similarity	0.5615	NPC291962
Remote Similarity	0.5615	NPC177684
Remote Similarity	0.5613	NPC473702
Remote Similarity	0.5613	NPC256007
Remote Similarity	0.5609	NPC232600
Remote Similarity	0.5602	NPC469726
Remote Similarity	0.5602	NPC329338
Remote Similarity	0.56	NPC471574

Drug Structure

NPD2723 OpenBabel08211702552D 34 37 0 0 0 0 0 0 0 0999 V2000 3.2912 -2.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 -5.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -4.9202 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 3.0392 -3.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 -4.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6027 -1.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 -5.2397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 -5.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4102 -2.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 -3.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 -3.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 -4.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0343 -4.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1642 -5.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 -2.8547 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 -0.4697 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8559 -5.4917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4021 -6.3647 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 -3.6107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 -4.0472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 -0.9737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8467 -4.2317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 0.6885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 -3.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9122 -6.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1047 -5.1047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 -2.6702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -3.1067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 1.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -5.7932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 9 1 0 0 0 0 2 10 2 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 5 8 2 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 14 2 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 17 2 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 26 1 0 0 0 0 14 25 1 0 0 0 0 15 28 2 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 24 1 0 0 0 0 17 26 1 0 0 0 0 18 29 2 0 0 0 0 18 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 27 33 1 0 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000132
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	487101
ChEBI
CAS Number

Drug Properties

Molecular Weight	440.05
ALogP	0.2984
MLogP	2.12
XLogP	2.457
HDA	8
HBD	4
Rotatable Bonds	9
TPSA	116.96
RO5 Violation	0