NPASS drugs

Drug Information

Drug ID:	NPD1880
Drug Name:	Quinfamide
Molecular Formula:	C16H13Cl2NO4
Canonical SMILES:	O=C(N1CCCc2c1ccc(c2)OC(=O)c1ccco1)C(Cl)Cl
Standard InCHI:	InChI=1S/C16H13Cl2NO4/c17-14(18)15(20)19-7-1-3-10-9-11(5-6-12(10)19)23-16(21)13-4-2-8-22-13/h2,4-6,8-9,14H,1,3,7H2
Standard InCHIKey:	SBJGFIXQRZOVTO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1880

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	277
0.1-0.2	1694
0.2-0.3	7014
0.3-0.4	5547
0.4-0.5	7170
0.5-0.6	8779
0.6-0.7	399
0.7-0.8	10
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	0.7374	NPC45389
Intermediate Similarity	0.7368	NPC471648
Intermediate Similarity	0.7366	NPC207971
Intermediate Similarity	0.733	NPC268077
Intermediate Similarity	0.7282	NPC41216
Intermediate Similarity	0.7273	NPC93653
Intermediate Similarity	0.7206	NPC112937
Intermediate Similarity	0.7122	NPC71124
Intermediate Similarity	0.7094	NPC254957
Intermediate Similarity	0.7087	NPC5374
Remote Similarity	0.697	NPC5167
Remote Similarity	0.697	NPC85613
Remote Similarity	0.6943	NPC471652
Remote Similarity	0.6909	NPC99724
Remote Similarity	0.6878	NPC148124
Remote Similarity	0.685	NPC288305
Remote Similarity	0.6845	NPC471825
Remote Similarity	0.6833	NPC329830
Remote Similarity	0.6786	NPC26928
Remote Similarity	0.6771	NPC301163
Remote Similarity	0.6756	NPC248903
Remote Similarity	0.6754	NPC471649
Remote Similarity	0.6732	NPC471650
Remote Similarity	0.6731	NPC198401
Remote Similarity	0.6716	NPC283810
Remote Similarity	0.6712	NPC55470
Remote Similarity	0.6698	NPC308943
Remote Similarity	0.6697	NPC116178
Remote Similarity	0.6667	NPC321166
Remote Similarity	0.6667	NPC217903
Remote Similarity	0.665	NPC471651
Remote Similarity	0.6636	NPC16066
Remote Similarity	0.6635	NPC473004
Remote Similarity	0.6633	NPC299582
Remote Similarity	0.6622	NPC77777
Remote Similarity	0.6622	NPC195120
Remote Similarity	0.662	NPC198160
Remote Similarity	0.662	NPC193238
Remote Similarity	0.6615	NPC257763
Remote Similarity	0.6602	NPC21425
Remote Similarity	0.6591	NPC316181
Remote Similarity	0.6591	NPC74562
Remote Similarity	0.6591	NPC151781
Remote Similarity	0.6583	NPC471604
Remote Similarity	0.6575	NPC295479
Remote Similarity	0.6575	NPC220241
Remote Similarity	0.6569	NPC314659
Remote Similarity	0.6564	NPC476436
Remote Similarity	0.6562	NPC476069
Remote Similarity	0.656	NPC475133
Remote Similarity	0.6557	NPC100863
Remote Similarity	0.6553	NPC262725
Remote Similarity	0.6548	NPC24954
Remote Similarity	0.6548	NPC70172
Remote Similarity	0.6547	NPC87560
Remote Similarity	0.6545	NPC10732
Remote Similarity	0.6522	NPC217176
Remote Similarity	0.652	NPC197335
Remote Similarity	0.6514	NPC100573
Remote Similarity	0.6514	NPC207873
Remote Similarity	0.6509	NPC160113
Remote Similarity	0.6509	NPC476220
Remote Similarity	0.6502	NPC313327
Remote Similarity	0.6495	NPC138830
Remote Similarity	0.6489	NPC118154
Remote Similarity	0.6489	NPC157983
Remote Similarity	0.6486	NPC189661
Remote Similarity	0.6482	NPC306669
Remote Similarity	0.6481	NPC291173
Remote Similarity	0.6479	NPC234933
Remote Similarity	0.6477	NPC119669
Remote Similarity	0.6473	NPC83511
Remote Similarity	0.6473	NPC116007
Remote Similarity	0.6468	NPC478075
Remote Similarity	0.6465	NPC311781
Remote Similarity	0.6462	NPC477258
Remote Similarity	0.6455	NPC25961
Remote Similarity	0.6455	NPC269367
Remote Similarity	0.6448	NPC266425
Remote Similarity	0.6447	NPC122886
Remote Similarity	0.6441	NPC268223
Remote Similarity	0.6439	NPC472163
Remote Similarity	0.6429	NPC195636
Remote Similarity	0.6429	NPC57512
Remote Similarity	0.6429	NPC1820
Remote Similarity	0.6422	NPC476429
Remote Similarity	0.6422	NPC287152
Remote Similarity	0.6421	NPC471647
Remote Similarity	0.6421	NPC471646
Remote Similarity	0.6419	NPC127178
Remote Similarity	0.64	NPC182853
Remote Similarity	0.6398	NPC304837
Remote Similarity	0.6398	NPC168922
Remote Similarity	0.6398	NPC476258
Remote Similarity	0.6394	NPC87391
Remote Similarity	0.6393	NPC222561
Remote Similarity	0.6391	NPC140296
Remote Similarity	0.6391	NPC473458
Remote Similarity	0.6376	NPC475147
Remote Similarity	0.6372	NPC288110
Remote Similarity	0.6372	NPC298436
Remote Similarity	0.6372	NPC280714
Remote Similarity	0.6359	NPC116096
Remote Similarity	0.6359	NPC476580
Remote Similarity	0.6356	NPC126556
Remote Similarity	0.6355	NPC472191
Remote Similarity	0.6354	NPC242000
Remote Similarity	0.6352	NPC471004
Remote Similarity	0.6349	NPC308197
Remote Similarity	0.6347	NPC477161
Remote Similarity	0.6346	NPC473007
Remote Similarity	0.6344	NPC472099
Remote Similarity	0.6344	NPC128115
Remote Similarity	0.634	NPC154922
Remote Similarity	0.6338	NPC230313
Remote Similarity	0.6337	NPC112336
Remote Similarity	0.6337	NPC474814
Remote Similarity	0.6333	NPC250476
Remote Similarity	0.6332	NPC26353
Remote Similarity	0.6327	NPC470708
Remote Similarity	0.6326	NPC193906
Remote Similarity	0.6326	NPC23080
Remote Similarity	0.6323	NPC159815
Remote Similarity	0.6321	NPC114039
Remote Similarity	0.6321	NPC206109
Remote Similarity	0.6318	NPC188400
Remote Similarity	0.6318	NPC35345
Remote Similarity	0.6318	NPC16249
Remote Similarity	0.6316	NPC128476
Remote Similarity	0.6311	NPC234772
Remote Similarity	0.631	NPC252107
Remote Similarity	0.6307	NPC1608
Remote Similarity	0.6303	NPC473008
Remote Similarity	0.6303	NPC223384
Remote Similarity	0.6303	NPC174629
Remote Similarity	0.6293	NPC127082
Remote Similarity	0.6293	NPC4669
Remote Similarity	0.6293	NPC311906
Remote Similarity	0.629	NPC90185
Remote Similarity	0.6286	NPC475301
Remote Similarity	0.6286	NPC326930
Remote Similarity	0.6284	NPC15987
Remote Similarity	0.6284	NPC231382
Remote Similarity	0.6281	NPC199737
Remote Similarity	0.6281	NPC106786
Remote Similarity	0.628	NPC270301
Remote Similarity	0.6273	NPC246140
Remote Similarity	0.6273	NPC195787
Remote Similarity	0.6272	NPC10653
Remote Similarity	0.6272	NPC318525
Remote Similarity	0.6266	NPC120239
Remote Similarity	0.6266	NPC475533
Remote Similarity	0.6262	NPC243626
Remote Similarity	0.6261	NPC475816
Remote Similarity	0.626	NPC13603
Remote Similarity	0.6257	NPC99078
Remote Similarity	0.6256	NPC131885
Remote Similarity	0.625	NPC146370
Remote Similarity	0.625	NPC472098
Remote Similarity	0.625	NPC135006
Remote Similarity	0.625	NPC157931
Remote Similarity	0.625	NPC27887
Remote Similarity	0.625	NPC469978
Remote Similarity	0.6245	NPC46259
Remote Similarity	0.6245	NPC314702
Remote Similarity	0.6245	NPC118189
Remote Similarity	0.6244	NPC129624
Remote Similarity	0.6243	NPC52035
Remote Similarity	0.624	NPC324619
Remote Similarity	0.624	NPC475315
Remote Similarity	0.6234	NPC19175
Remote Similarity	0.6234	NPC97746
Remote Similarity	0.6233	NPC269449
Remote Similarity	0.6233	NPC174783
Remote Similarity	0.6232	NPC35680
Remote Similarity	0.6232	NPC70092
Remote Similarity	0.6232	NPC287588
Remote Similarity	0.6231	NPC320064
Remote Similarity	0.6229	NPC253675
Remote Similarity	0.6226	NPC312531
Remote Similarity	0.6225	NPC73280
Remote Similarity	0.6224	NPC476579
Remote Similarity	0.6223	NPC220923
Remote Similarity	0.6223	NPC476475
Remote Similarity	0.6223	NPC216149
Remote Similarity	0.6223	NPC208170
Remote Similarity	0.6222	NPC30749
Remote Similarity	0.6221	NPC241263
Remote Similarity	0.622	NPC85879
Remote Similarity	0.622	NPC53255
Remote Similarity	0.6216	NPC329567
Remote Similarity	0.6216	NPC330683
Remote Similarity	0.6214	NPC329992
Remote Similarity	0.6211	NPC325857
Remote Similarity	0.621	NPC474077
Remote Similarity	0.6208	NPC113455
Remote Similarity	0.6207	NPC474858
Remote Similarity	0.6207	NPC471778
Remote Similarity	0.6205	NPC82541
Remote Similarity	0.6205	NPC470088

Drug Structure

NPD1880 OpenBabel08211701392D 23 25 0 0 0 0 0 0 0 0999 V2000 6.0052 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 0.9122 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 2.4122 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -0.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 1.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -2.0878 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 1.6750 -2.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 10 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 19 1 0 0 0 0 8 22 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 23 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	353.02
ALogP	0.111
MLogP	2.45
XLogP	3.53
HDA	3
HBD	0
Rotatable Bonds	7
TPSA	59.75
RO5 Violation	0