NPASS drugs

Drug Information

Drug ID:	NPD4506
Drug Name:	furnidipine
Molecular Formula:	C21H24N2O7
Canonical SMILES:	COC(=O)C1=C(C)NC(=C(C1c1ccccc1N(=O)=O)C(=O)OCC1CCCO1)C
Standard InCHI:	InChI=1S/C21H24N2O7/c1-12-17(20(24)28-3)19(15-8-4-5-9-16(15)23(26)27)18(13(2)22-12)21(25)30-11-14-7-6-10-29-14/h4-5,8-9,14,19,22H,6-7,10-11H2,1-3H3
Standard InCHIKey:	GGVUNNUOJDGCBK-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4506

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	263
0.1-0.2	1388
0.2-0.3	5665
0.3-0.4	9256
0.4-0.5	10958
0.5-0.6	1859
0.6-0.7	1234
0.7-0.8	263
0.8-0.85	4
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	0.8378	NPC191310
Intermediate Similarity	0.8041	NPC160381
Intermediate Similarity	0.8038	NPC312645
Intermediate Similarity	0.803	NPC132539
Intermediate Similarity	0.7895	NPC89508
Intermediate Similarity	0.7857	NPC477979
Intermediate Similarity	0.785	NPC19692
Intermediate Similarity	0.785	NPC220151
Intermediate Similarity	0.7839	NPC55493
Intermediate Similarity	0.7833	NPC254240
Intermediate Similarity	0.7833	NPC312870
Intermediate Similarity	0.7833	NPC199851
Intermediate Similarity	0.7833	NPC294909
Intermediate Similarity	0.7833	NPC128265
Intermediate Similarity	0.7812	NPC84347
Intermediate Similarity	0.78	NPC472210
Intermediate Similarity	0.78	NPC81802
Intermediate Similarity	0.78	NPC269886
Intermediate Similarity	0.78	NPC472295
Intermediate Similarity	0.78	NPC247735
Intermediate Similarity	0.7761	NPC474121
Intermediate Similarity	0.7729	NPC313345
Intermediate Similarity	0.7729	NPC313796
Intermediate Similarity	0.7729	NPC315638
Intermediate Similarity	0.7729	NPC314855
Intermediate Similarity	0.7725	NPC472291
Intermediate Similarity	0.7718	NPC165599
Intermediate Similarity	0.7703	NPC57453
Intermediate Similarity	0.77	NPC138370
Intermediate Similarity	0.7692	NPC314297
Intermediate Similarity	0.7692	NPC315545
Intermediate Similarity	0.7692	NPC244741
Intermediate Similarity	0.7688	NPC102338
Intermediate Similarity	0.7688	NPC111602
Intermediate Similarity	0.7688	NPC63199
Intermediate Similarity	0.7688	NPC196251
Intermediate Similarity	0.7667	NPC314834
Intermediate Similarity	0.7635	NPC472293
Intermediate Similarity	0.7635	NPC245916
Intermediate Similarity	0.7615	NPC21638
Intermediate Similarity	0.761	NPC472296
Intermediate Similarity	0.761	NPC472297
Intermediate Similarity	0.7594	NPC118940
Intermediate Similarity	0.7581	NPC82070
Intermediate Similarity	0.7573	NPC214428
Intermediate Similarity	0.757	NPC152768
Intermediate Similarity	0.757	NPC148183
Intermediate Similarity	0.7546	NPC52254
Intermediate Similarity	0.7538	NPC282103
Intermediate Similarity	0.7524	NPC4687
Intermediate Similarity	0.7524	NPC241024
Intermediate Similarity	0.7512	NPC314648
Intermediate Similarity	0.7512	NPC141454
Intermediate Similarity	0.7512	NPC473493
Intermediate Similarity	0.75	NPC123839
Intermediate Similarity	0.7488	NPC472292
Intermediate Similarity	0.7488	NPC39679
Intermediate Similarity	0.7476	NPC300156
Intermediate Similarity	0.7476	NPC277350
Intermediate Similarity	0.7454	NPC249428
Intermediate Similarity	0.7443	NPC477788
Intermediate Similarity	0.7441	NPC474905
Intermediate Similarity	0.7426	NPC221873
Intermediate Similarity	0.7409	NPC475271
Intermediate Similarity	0.7407	NPC85702
Intermediate Similarity	0.7407	NPC476114
Intermediate Similarity	0.7406	NPC266249
Intermediate Similarity	0.7402	NPC472113
Intermediate Similarity	0.7395	NPC234078
Intermediate Similarity	0.7395	NPC221100
Intermediate Similarity	0.7389	NPC472112
Intermediate Similarity	0.7389	NPC314333
Intermediate Similarity	0.7389	NPC329858
Intermediate Similarity	0.7383	NPC87413
Intermediate Similarity	0.7379	NPC102592
Intermediate Similarity	0.7379	NPC79356
Intermediate Similarity	0.7373	NPC169402
Intermediate Similarity	0.7358	NPC249583
Intermediate Similarity	0.7358	NPC243850
Intermediate Similarity	0.7352	NPC472099
Intermediate Similarity	0.7339	NPC165964
Intermediate Similarity	0.7333	NPC474116
Intermediate Similarity	0.7333	NPC474192
Intermediate Similarity	0.7333	NPC162730
Intermediate Similarity	0.7333	NPC475720
Intermediate Similarity	0.733	NPC250807
Intermediate Similarity	0.733	NPC57797
Intermediate Similarity	0.7327	NPC194040
Intermediate Similarity	0.7327	NPC36405
Intermediate Similarity	0.7311	NPC45190
Intermediate Similarity	0.7309	NPC328186
Intermediate Similarity	0.7309	NPC477787
Intermediate Similarity	0.7309	NPC478078
Intermediate Similarity	0.7309	NPC122968
Intermediate Similarity	0.7309	NPC228377
Intermediate Similarity	0.7308	NPC473800
Intermediate Similarity	0.7306	NPC74360
Intermediate Similarity	0.7301	NPC473105
Intermediate Similarity	0.7299	NPC476115
Intermediate Similarity	0.7299	NPC317572
Intermediate Similarity	0.7297	NPC473850
Intermediate Similarity	0.7296	NPC249614
Intermediate Similarity	0.7293	NPC475816
Intermediate Similarity	0.7289	NPC474688
Intermediate Similarity	0.7286	NPC471944
Intermediate Similarity	0.7281	NPC116238
Intermediate Similarity	0.7277	NPC311906
Intermediate Similarity	0.7273	NPC103361
Intermediate Similarity	0.7269	NPC280473
Intermediate Similarity	0.7269	NPC323551
Intermediate Similarity	0.7264	NPC185742
Intermediate Similarity	0.7264	NPC475847
Intermediate Similarity	0.7261	NPC475844
Intermediate Similarity	0.726	NPC473041
Intermediate Similarity	0.726	NPC96321
Intermediate Similarity	0.7255	NPC175474
Intermediate Similarity	0.725	NPC469896
Intermediate Similarity	0.7248	NPC3207
Intermediate Similarity	0.7246	NPC135950
Intermediate Similarity	0.724	NPC280799
Intermediate Similarity	0.7235	NPC51008
Intermediate Similarity	0.7235	NPC41724
Intermediate Similarity	0.7235	NPC39500
Intermediate Similarity	0.7233	NPC67551
Intermediate Similarity	0.7232	NPC146824
Intermediate Similarity	0.723	NPC82053
Intermediate Similarity	0.7225	NPC67288
Intermediate Similarity	0.7212	NPC292416
Intermediate Similarity	0.7212	NPC473689
Intermediate Similarity	0.7212	NPC316841
Intermediate Similarity	0.7212	NPC474701
Intermediate Similarity	0.7206	NPC278434
Intermediate Similarity	0.7202	NPC118228
Intermediate Similarity	0.7202	NPC4421
Intermediate Similarity	0.72	NPC475362
Intermediate Similarity	0.72	NPC33949
Intermediate Similarity	0.7198	NPC267343
Intermediate Similarity	0.7196	NPC321428
Intermediate Similarity	0.7195	NPC174760
Intermediate Similarity	0.7194	NPC470894
Intermediate Similarity	0.7192	NPC473189
Intermediate Similarity	0.719	NPC280714
Intermediate Similarity	0.7189	NPC308137
Intermediate Similarity	0.7189	NPC244856
Intermediate Similarity	0.7189	NPC310211
Intermediate Similarity	0.7189	NPC476467
Intermediate Similarity	0.7188	NPC473506
Intermediate Similarity	0.7181	NPC320324
Intermediate Similarity	0.7181	NPC319880
Intermediate Similarity	0.7181	NPC244839
Intermediate Similarity	0.7175	NPC76565
Intermediate Similarity	0.7169	NPC207531
Intermediate Similarity	0.7167	NPC191489
Intermediate Similarity	0.7163	NPC470280
Intermediate Similarity	0.7162	NPC198503
Intermediate Similarity	0.7156	NPC476110
Intermediate Similarity	0.7156	NPC306644
Intermediate Similarity	0.7156	NPC475600
Intermediate Similarity	0.7156	NPC475631
Intermediate Similarity	0.7156	NPC236424
Intermediate Similarity	0.7156	NPC87152
Intermediate Similarity	0.7149	NPC237702
Intermediate Similarity	0.7143	NPC52557
Intermediate Similarity	0.7143	NPC475137
Intermediate Similarity	0.7143	NPC475498
Intermediate Similarity	0.7136	NPC134848
Intermediate Similarity	0.7136	NPC83111
Intermediate Similarity	0.713	NPC144452
Intermediate Similarity	0.713	NPC472752
Intermediate Similarity	0.7129	NPC472116
Intermediate Similarity	0.7124	NPC471190
Intermediate Similarity	0.7124	NPC470486
Intermediate Similarity	0.7124	NPC475644
Intermediate Similarity	0.7124	NPC471977
Intermediate Similarity	0.7123	NPC264674
Intermediate Similarity	0.7123	NPC274842
Intermediate Similarity	0.7119	NPC88923
Intermediate Similarity	0.7119	NPC100734
Intermediate Similarity	0.7119	NPC315634
Intermediate Similarity	0.7118	NPC475406
Intermediate Similarity	0.7117	NPC323969
Intermediate Similarity	0.7117	NPC150239
Intermediate Similarity	0.7117	NPC477901
Intermediate Similarity	0.711	NPC475778
Intermediate Similarity	0.7109	NPC123395
Intermediate Similarity	0.7104	NPC75600
Intermediate Similarity	0.7104	NPC184408
Intermediate Similarity	0.7104	NPC473089
Intermediate Similarity	0.7104	NPC212768
Intermediate Similarity	0.7104	NPC319556
Intermediate Similarity	0.7104	NPC187494
Intermediate Similarity	0.7104	NPC473115
Intermediate Similarity	0.7104	NPC174788
Intermediate Similarity	0.7104	NPC158020
Intermediate Similarity	0.7104	NPC6576
Intermediate Similarity	0.71	NPC151635
Intermediate Similarity	0.7098	NPC51388
Intermediate Similarity	0.7097	NPC303951
Intermediate Similarity	0.7097	NPC234999
Intermediate Similarity	0.7092	NPC115232

Drug Structure

NPD4506 OpenBabel08211705262D 31 33 0 0 1 0 0 0 0 0999 V2000 0.7939 2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 -3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 -2.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -4.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -3.2083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1754 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7939 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 0.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 -0.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 0.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 -1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 -4.1200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 1.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 17 2 0 0 0 0 12 22 1 0 0 0 0 13 18 2 0 0 0 0 13 22 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 20 24 2 0 0 0 0 20 28 1 0 0 0 0 21 25 2 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 26 2 0 0 0 0 23 27 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006281
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.16
ALogP	-0.0017
MLogP	2.78
XLogP	4.263
HDA	6
HBD	1
Rotatable Bonds	12
TPSA	120.76
RO5 Violation	0