NPASS drugs

Drug Information

Drug ID:	NPD6657
Drug Name:
Molecular Formula:	C26H35N3O5
Canonical SMILES:	CCCCCCCCOC(=O)C1=C(C)NC(=C(C1c1ccccc1N(=O)=O)C(=NC1CC1)O)C
Standard InCHI:	InChI=1S/C26H35N3O5/c1-4-5-6-7-8-11-16-34-26(31)23-18(3)27-17(2)22(25(30)28-19-14-15-19)24(23)20-12-9-10-13-21(20)29(32)33/h9-10,12-13,19,24,27H,4-8,11,14-16H2,1-3H3,(H,28,30)
Standard InCHIKey:	IAWVGADTHVEXRD-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6657

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	249
0.1-0.2	1303
0.2-0.3	5910
0.3-0.4	9334
0.4-0.5	10718
0.5-0.6	1830
0.6-0.7	1317
0.7-0.8	228
0.8-0.85	1
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	0.8148	NPC191310
Intermediate Similarity	0.784	NPC312645
Intermediate Similarity	0.7739	NPC160381
Intermediate Similarity	0.7734	NPC19692
Intermediate Similarity	0.7734	NPC474121
Intermediate Similarity	0.7734	NPC220151
Intermediate Similarity	0.7723	NPC55493
Intermediate Similarity	0.7703	NPC313345
Intermediate Similarity	0.7703	NPC315638
Intermediate Similarity	0.7703	NPC314855
Intermediate Similarity	0.7703	NPC313796
Intermediate Similarity	0.77	NPC89508
Intermediate Similarity	0.767	NPC241024
Intermediate Similarity	0.7667	NPC315545
Intermediate Similarity	0.7667	NPC314297
Intermediate Similarity	0.7662	NPC63199
Intermediate Similarity	0.7662	NPC111602
Intermediate Similarity	0.7662	NPC102338
Intermediate Similarity	0.7662	NPC196251
Intermediate Similarity	0.7656	NPC132539
Intermediate Similarity	0.7642	NPC314834
Intermediate Similarity	0.7633	NPC199851
Intermediate Similarity	0.7633	NPC312870
Intermediate Similarity	0.7633	NPC294909
Intermediate Similarity	0.7633	NPC254240
Intermediate Similarity	0.7633	NPC128265
Intermediate Similarity	0.761	NPC245916
Intermediate Similarity	0.7608	NPC165599
Intermediate Similarity	0.7602	NPC84347
Intermediate Similarity	0.7598	NPC472210
Intermediate Similarity	0.7598	NPC247735
Intermediate Similarity	0.7598	NPC472295
Intermediate Similarity	0.7598	NPC269886
Intermediate Similarity	0.7598	NPC81802
Intermediate Similarity	0.7586	NPC138370
Intermediate Similarity	0.7581	NPC477979
Intermediate Similarity	0.7573	NPC141454
Intermediate Similarity	0.7571	NPC314648
Intermediate Similarity	0.7562	NPC194040
Intermediate Similarity	0.7558	NPC82070
Intermediate Similarity	0.7535	NPC472291
Intermediate Similarity	0.7523	NPC52254
Intermediate Similarity	0.7512	NPC471944
Intermediate Similarity	0.75	NPC244741
Intermediate Similarity	0.7488	NPC118940
Intermediate Similarity	0.7488	NPC175474
Intermediate Similarity	0.7465	NPC148183
Intermediate Similarity	0.7465	NPC39679
Intermediate Similarity	0.7465	NPC152768
Intermediate Similarity	0.7465	NPC476114
Intermediate Similarity	0.7445	NPC57453
Intermediate Similarity	0.7443	NPC74360
Intermediate Similarity	0.744	NPC472293
Intermediate Similarity	0.7438	NPC278434
Intermediate Similarity	0.7432	NPC21638
Intermediate Similarity	0.7426	NPC282103
Intermediate Similarity	0.7416	NPC472297
Intermediate Similarity	0.7416	NPC472296
Intermediate Similarity	0.7411	NPC33949
Intermediate Similarity	0.7402	NPC221873
Intermediate Similarity	0.7395	NPC123839
Intermediate Similarity	0.7389	NPC474192
Intermediate Similarity	0.7389	NPC475720
Intermediate Similarity	0.7387	NPC475271
Intermediate Similarity	0.7381	NPC214428
Intermediate Similarity	0.7368	NPC52557
Intermediate Similarity	0.7366	NPC314333
Intermediate Similarity	0.7366	NPC83111
Intermediate Similarity	0.7366	NPC329858
Intermediate Similarity	0.7361	NPC87413
Intermediate Similarity	0.736	NPC249614
Intermediate Similarity	0.7358	NPC317572
Intermediate Similarity	0.7357	NPC473105
Intermediate Similarity	0.7336	NPC474905
Intermediate Similarity	0.7333	NPC280714
Intermediate Similarity	0.7324	NPC475847
Intermediate Similarity	0.7324	NPC185742
Intermediate Similarity	0.7317	NPC44354
Intermediate Similarity	0.7311	NPC162730
Intermediate Similarity	0.7311	NPC474116
Intermediate Similarity	0.7306	NPC85702
Intermediate Similarity	0.7306	NPC330009
Intermediate Similarity	0.7306	NPC469928
Intermediate Similarity	0.7306	NPC74969
Intermediate Similarity	0.7304	NPC90415
Intermediate Similarity	0.7302	NPC266249
Intermediate Similarity	0.7295	NPC472113
Intermediate Similarity	0.7295	NPC472292
Intermediate Similarity	0.729	NPC277350
Intermediate Similarity	0.7282	NPC472112
Intermediate Similarity	0.7273	NPC475816
Intermediate Similarity	0.7264	NPC219336
Intermediate Similarity	0.7252	NPC472099
Intermediate Similarity	0.7251	NPC103361
Intermediate Similarity	0.7241	NPC243058
Intermediate Similarity	0.7232	NPC57797
Intermediate Similarity	0.7232	NPC250807
Intermediate Similarity	0.7228	NPC469896
Intermediate Similarity	0.7227	NPC3207
Intermediate Similarity	0.7227	NPC36405
Intermediate Similarity	0.7225	NPC202812
Intermediate Similarity	0.7225	NPC135950
Intermediate Similarity	0.7214	NPC217372
Intermediate Similarity	0.7214	NPC15573
Intermediate Similarity	0.7214	NPC183662
Intermediate Similarity	0.7212	NPC477787
Intermediate Similarity	0.7212	NPC328186
Intermediate Similarity	0.7212	NPC122968
Intermediate Similarity	0.7212	NPC228377
Intermediate Similarity	0.7212	NPC478078
Intermediate Similarity	0.7204	NPC306376
Intermediate Similarity	0.72	NPC473850
Intermediate Similarity	0.7196	NPC476115
Intermediate Similarity	0.7192	NPC71037
Intermediate Similarity	0.719	NPC102592
Intermediate Similarity	0.719	NPC79356
Intermediate Similarity	0.7189	NPC469743
Intermediate Similarity	0.7182	NPC118228
Intermediate Similarity	0.7177	NPC267343
Intermediate Similarity	0.7176	NPC4687
Intermediate Similarity	0.7176	NPC321428
Intermediate Similarity	0.7175	NPC174760
Intermediate Similarity	0.7173	NPC165964
Intermediate Similarity	0.7169	NPC475778
Intermediate Similarity	0.7169	NPC473493
Intermediate Similarity	0.7169	NPC476467
Intermediate Similarity	0.7162	NPC96321
Intermediate Similarity	0.7162	NPC473041
Intermediate Similarity	0.7156	NPC229893
Intermediate Similarity	0.7156	NPC234999
Intermediate Similarity	0.7143	NPC276517
Intermediate Similarity	0.7137	NPC146824
Intermediate Similarity	0.7136	NPC249150
Intermediate Similarity	0.7136	NPC81654
Intermediate Similarity	0.7136	NPC49196
Intermediate Similarity	0.7136	NPC221100
Intermediate Similarity	0.7136	NPC234078
Intermediate Similarity	0.7136	NPC79129
Intermediate Similarity	0.7136	NPC317752
Intermediate Similarity	0.7136	NPC195461
Intermediate Similarity	0.7136	NPC313985
Intermediate Similarity	0.713	NPC82053
Intermediate Similarity	0.713	NPC300156
Intermediate Similarity	0.7123	NPC82370
Intermediate Similarity	0.7123	NPC67288
Intermediate Similarity	0.7122	NPC203635
Intermediate Similarity	0.7118	NPC316841
Intermediate Similarity	0.7118	NPC292416
Intermediate Similarity	0.7118	NPC473689
Intermediate Similarity	0.7118	NPC474701
Intermediate Similarity	0.7117	NPC249428
Intermediate Similarity	0.7116	NPC476098
Intermediate Similarity	0.7115	NPC154339
Intermediate Similarity	0.7114	NPC303225
Intermediate Similarity	0.7111	NPC477788
Intermediate Similarity	0.7108	NPC113626
Intermediate Similarity	0.7105	NPC475362
Intermediate Similarity	0.7105	NPC311906
Intermediate Similarity	0.7101	NPC472323
Intermediate Similarity	0.71	NPC182222
Intermediate Similarity	0.7098	NPC150239
Intermediate Similarity	0.7097	NPC243850
Intermediate Similarity	0.7094	NPC256268
Intermediate Similarity	0.7093	NPC473506
Intermediate Similarity	0.7092	NPC322644
Intermediate Similarity	0.7091	NPC318299
Intermediate Similarity	0.7091	NPC244856
Intermediate Similarity	0.7087	NPC320324
Intermediate Similarity	0.7087	NPC319880
Intermediate Similarity	0.7087	NPC280290
Intermediate Similarity	0.7087	NPC244839
Intermediate Similarity	0.7085	NPC184408
Intermediate Similarity	0.708	NPC76565
Intermediate Similarity	0.708	NPC51388
Intermediate Similarity	0.7078	NPC303951
Intermediate Similarity	0.7078	NPC309845
Intermediate Similarity	0.7073	NPC159125
Intermediate Similarity	0.7072	NPC477909
Intermediate Similarity	0.7072	NPC42678
Intermediate Similarity	0.7072	NPC477907
Intermediate Similarity	0.7071	NPC473800
Intermediate Similarity	0.7067	NPC2395
Intermediate Similarity	0.7061	NPC475631
Intermediate Similarity	0.7061	NPC87152
Intermediate Similarity	0.7061	NPC475600
Intermediate Similarity	0.7061	NPC476110
Intermediate Similarity	0.7056	NPC237702
Intermediate Similarity	0.7056	NPC284888
Intermediate Similarity	0.7056	NPC70155
Intermediate Similarity	0.7054	NPC216428
Intermediate Similarity	0.7048	NPC67551
Intermediate Similarity	0.7048	NPC475137
Intermediate Similarity	0.7048	NPC475498
Intermediate Similarity	0.7045	NPC23294
Intermediate Similarity	0.7044	NPC234987
Intermediate Similarity	0.7044	NPC219848
Intermediate Similarity	0.7044	NPC111275
Intermediate Similarity	0.7042	NPC474916
Intermediate Similarity	0.7042	NPC50503
Intermediate Similarity	0.704	NPC169402

Drug Structure

NPD6657 OpenBabel08211710072D 36 38 0 0 1 0 0 0 0 0999 V2000 7.2239 -2.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 0.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 -2.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4213 -2.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6186 -2.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 -2.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0133 -2.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 -2.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0133 3.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 2.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 -2.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 2.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 1.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0687 3.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 3.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 -2.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 -1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 2.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 1.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0133 1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 0.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9268 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 -0.8027 1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 -1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 -0.9268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 1.8537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0133 0.4634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 -0.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 -2.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 -1.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.7805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 20 2 0 0 0 0 13 21 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 27 1 0 0 0 0 18 23 2 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 25 28 2 3 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 29 32 2 0 0 0 0 29 33 2 0 0 0 0 30 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013914
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	131462
ChEBI
CAS Number

Drug Properties

Molecular Weight	469.26
ALogP	-1.7408
MLogP	3.44
XLogP	8.032
HDA	5
HBD	2
Rotatable Bonds	18
TPSA	117.82
RO5 Violation	2