NPASS drugs

Drug Information

Drug ID:	NPD6160
Drug Name:
Molecular Formula:	C25H22N2O5
Canonical SMILES:	CCOC(=O)C1=CC2=c3cc4c(c(c3=NC2=CC1)OC)[nH]c1c4cc(cc1)C(=O)OCC
Standard InCHI:	InChI=1S/C25H22N2O5/c1-4-31-24(28)13-6-8-19-15(10-13)17-12-18-16-11-14(25(29)32-5-2)7-9-20(16)27-22(18)23(30-3)21(17)26-19/h6,8-12,26H,4-5,7H2,1-3H3
Standard InCHIKey:	FIKQFMIYZBCLOJ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6160

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	328
0.1-0.2	1792
0.2-0.3	7279
0.3-0.4	5485
0.4-0.5	11954
0.5-0.6	2414
0.6-0.7	1282
0.7-0.8	311
0.8-0.85	26
0.85-0.9	13
0.9-0.95	6
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
High Similarity	0.93	NPC39500
High Similarity	0.9126	NPC144452
High Similarity	0.9118	NPC184408
High Similarity	0.9104	NPC187501
High Similarity	0.9095	NPC474688
High Similarity	0.9	NPC274640
High Similarity	0.8937	NPC225279
High Similarity	0.8889	NPC208084
High Similarity	0.8856	NPC300156
High Similarity	0.8848	NPC475844
High Similarity	0.8791	NPC39370
High Similarity	0.8786	NPC118228
High Similarity	0.8785	NPC473186
High Similarity	0.867	NPC45190
High Similarity	0.8632	NPC51388
High Similarity	0.8627	NPC4687
High Similarity	0.8626	NPC280799
High Similarity	0.8592	NPC179287
High Similarity	0.8565	NPC474701
Intermediate Similarity	0.8462	NPC87413
Intermediate Similarity	0.8447	NPC249583
Intermediate Similarity	0.8436	NPC169402
Intermediate Similarity	0.8384	NPC242928
Intermediate Similarity	0.8376	NPC160381
Intermediate Similarity	0.8357	NPC283117
Intermediate Similarity	0.8341	NPC116238
Intermediate Similarity	0.8308	NPC475190
Intermediate Similarity	0.8286	NPC294375
Intermediate Similarity	0.8284	NPC128823
Intermediate Similarity	0.8279	NPC198503
Intermediate Similarity	0.8269	NPC321428
Intermediate Similarity	0.8263	NPC293151
Intermediate Similarity	0.8246	NPC308137
Intermediate Similarity	0.8246	NPC310211
Intermediate Similarity	0.8233	NPC174760
Intermediate Similarity	0.823	NPC39679
Intermediate Similarity	0.8224	NPC46561
Intermediate Similarity	0.816	NPC94157
Intermediate Similarity	0.8152	NPC199667
Intermediate Similarity	0.8148	NPC150239
Intermediate Similarity	0.8104	NPC473181
Intermediate Similarity	0.8081	NPC474798
Intermediate Similarity	0.8075	NPC473180
Intermediate Similarity	0.8056	NPC247803
Intermediate Similarity	0.8	NPC470930
Intermediate Similarity	0.7982	NPC132642
Intermediate Similarity	0.7972	NPC96321
Intermediate Similarity	0.7963	NPC3207
Intermediate Similarity	0.7944	NPC9894
Intermediate Similarity	0.7936	NPC473179
Intermediate Similarity	0.7936	NPC288987
Intermediate Similarity	0.7885	NPC6786
Intermediate Similarity	0.7883	NPC470018
Intermediate Similarity	0.788	NPC148183
Intermediate Similarity	0.788	NPC152768
Intermediate Similarity	0.7844	NPC312645
Intermediate Similarity	0.783	NPC132539
Intermediate Similarity	0.7821	NPC473188
Intermediate Similarity	0.7818	NPC472099
Intermediate Similarity	0.7814	NPC471304
Intermediate Similarity	0.7814	NPC303951
Intermediate Similarity	0.7808	NPC473041
Intermediate Similarity	0.7807	NPC15801
Intermediate Similarity	0.7788	NPC49547
Intermediate Similarity	0.7778	NPC23294
Intermediate Similarity	0.7778	NPC165964
Intermediate Similarity	0.7768	NPC478078
Intermediate Similarity	0.7763	NPC473187
Intermediate Similarity	0.7753	NPC329631
Intermediate Similarity	0.7745	NPC67401
Intermediate Similarity	0.7733	NPC311906
Intermediate Similarity	0.7717	NPC36405
Intermediate Similarity	0.7714	NPC72211
Intermediate Similarity	0.7709	NPC474192
Intermediate Similarity	0.7709	NPC475720
Intermediate Similarity	0.7706	NPC148889
Intermediate Similarity	0.7706	NPC89508
Intermediate Similarity	0.77	NPC162484
Intermediate Similarity	0.7689	NPC74575
Intermediate Similarity	0.7689	NPC473185
Intermediate Similarity	0.7689	NPC257851
Intermediate Similarity	0.7685	NPC209769
Intermediate Similarity	0.7679	NPC21638
Intermediate Similarity	0.7671	NPC477979
Intermediate Similarity	0.7665	NPC475253
Intermediate Similarity	0.7661	NPC118940
Intermediate Similarity	0.7656	NPC43787
Intermediate Similarity	0.7656	NPC205934
Intermediate Similarity	0.7656	NPC131017
Intermediate Similarity	0.7655	NPC194740
Intermediate Similarity	0.7645	NPC152620
Intermediate Similarity	0.7639	NPC86834
Intermediate Similarity	0.7639	NPC210828
Intermediate Similarity	0.7626	NPC476287
Intermediate Similarity	0.7619	NPC70259
Intermediate Similarity	0.7615	NPC53534
Intermediate Similarity	0.7611	NPC157931
Intermediate Similarity	0.7608	NPC230403
Intermediate Similarity	0.7607	NPC208522
Intermediate Similarity	0.7588	NPC260434
Intermediate Similarity	0.7586	NPC475816
Intermediate Similarity	0.7583	NPC70956
Intermediate Similarity	0.7583	NPC243834
Intermediate Similarity	0.758	NPC472098
Intermediate Similarity	0.7546	NPC476106
Intermediate Similarity	0.7542	NPC478083
Intermediate Similarity	0.7535	NPC165599
Intermediate Similarity	0.7532	NPC470017
Intermediate Similarity	0.7525	NPC84347
Intermediate Similarity	0.7523	NPC267423
Intermediate Similarity	0.7523	NPC476044
Intermediate Similarity	0.7522	NPC473182
Intermediate Similarity	0.7521	NPC191489
Intermediate Similarity	0.7521	NPC89549
Intermediate Similarity	0.7521	NPC473800
Intermediate Similarity	0.7512	NPC176127
Intermediate Similarity	0.75	NPC141454
Intermediate Similarity	0.75	NPC323969
Intermediate Similarity	0.7489	NPC303658
Intermediate Similarity	0.7489	NPC131885
Intermediate Similarity	0.7489	NPC473184
Intermediate Similarity	0.7488	NPC475112
Intermediate Similarity	0.7488	NPC291535
Intermediate Similarity	0.7488	NPC475085
Intermediate Similarity	0.7477	NPC469928
Intermediate Similarity	0.7455	NPC146418
Intermediate Similarity	0.7454	NPC476138
Intermediate Similarity	0.7454	NPC245816
Intermediate Similarity	0.7447	NPC473540
Intermediate Similarity	0.7446	NPC473105
Intermediate Similarity	0.7444	NPC305984
Intermediate Similarity	0.7443	NPC201697
Intermediate Similarity	0.744	NPC473189
Intermediate Similarity	0.7431	NPC193777
Intermediate Similarity	0.7431	NPC244741
Intermediate Similarity	0.7426	NPC475666
Intermediate Similarity	0.7425	NPC473183
Intermediate Similarity	0.7424	NPC471762
Intermediate Similarity	0.7416	NPC102338
Intermediate Similarity	0.7416	NPC63199
Intermediate Similarity	0.7416	NPC196251
Intermediate Similarity	0.7416	NPC111602
Intermediate Similarity	0.7412	NPC202503
Intermediate Similarity	0.7406	NPC276517
Intermediate Similarity	0.7404	NPC477066
Intermediate Similarity	0.7398	NPC100734
Intermediate Similarity	0.7398	NPC88923
Intermediate Similarity	0.7398	NPC315634
Intermediate Similarity	0.7395	NPC17437
Intermediate Similarity	0.7395	NPC329793
Intermediate Similarity	0.7386	NPC329982
Intermediate Similarity	0.7384	NPC81939
Intermediate Similarity	0.7382	NPC57453
Intermediate Similarity	0.7376	NPC208284
Intermediate Similarity	0.7373	NPC478081
Intermediate Similarity	0.7373	NPC475774
Intermediate Similarity	0.7373	NPC476098
Intermediate Similarity	0.7373	NPC223427
Intermediate Similarity	0.7373	NPC478082
Intermediate Similarity	0.7373	NPC477067
Intermediate Similarity	0.735	NPC470022
Intermediate Similarity	0.7342	NPC38237
Intermediate Similarity	0.7342	NPC474428
Intermediate Similarity	0.7342	NPC48353
Intermediate Similarity	0.7342	NPC142385
Intermediate Similarity	0.7342	NPC26679
Intermediate Similarity	0.7336	NPC284685
Intermediate Similarity	0.733	NPC470020
Intermediate Similarity	0.7328	NPC196718
Intermediate Similarity	0.7328	NPC469554
Intermediate Similarity	0.7321	NPC330009
Intermediate Similarity	0.7321	NPC74969
Intermediate Similarity	0.7319	NPC101350
Intermediate Similarity	0.7318	NPC470280
Intermediate Similarity	0.7315	NPC329747
Intermediate Similarity	0.7315	NPC214428
Intermediate Similarity	0.7313	NPC60621
Intermediate Similarity	0.7309	NPC478074
Intermediate Similarity	0.7308	NPC84478
Intermediate Similarity	0.7304	NPC140296
Intermediate Similarity	0.7302	NPC67288
Intermediate Similarity	0.7302	NPC306376
Intermediate Similarity	0.73	NPC118511
Intermediate Similarity	0.7295	NPC258048
Intermediate Similarity	0.7292	NPC270515
Intermediate Similarity	0.7285	NPC325297
Intermediate Similarity	0.7284	NPC267853
Intermediate Similarity	0.7282	NPC88363
Intermediate Similarity	0.7277	NPC235685
Intermediate Similarity	0.7277	NPC184680
Intermediate Similarity	0.7273	NPC66777
Intermediate Similarity	0.7265	NPC264176
Intermediate Similarity	0.7253	NPC244897
Intermediate Similarity	0.7253	NPC102593
Intermediate Similarity	0.7253	NPC132329
Intermediate Similarity	0.7252	NPC123839
Intermediate Similarity	0.7249	NPC205372
Intermediate Similarity	0.7249	NPC122436
Intermediate Similarity	0.7246	NPC470785
Intermediate Similarity	0.7238	NPC194040

Drug Structure

NPD6160 OpenBabel08211709092D 33 37 0 0 0 0 0 0 0 0999 V2000 -8.1301 -3.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 -5.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7369 1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1781 -3.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2111 -4.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9848 -0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1420 0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 -0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1419 -1.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3963 -2.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 -1.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9847 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3648 -2.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 -1.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -1.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 -0.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 -0.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 -0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -0.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 0.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8276 -1.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4558 0.1855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7796 -1.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -4.3261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 1.1589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5268 -2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 -3.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 1.1855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 32 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 19 1 0 0 0 0 9 20 2 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 30 1 0 0 0 0 24 28 2 0 0 0 0 24 31 1 0 0 0 0 25 29 2 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002070
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56841792
ChEBI
CAS Number

Drug Properties

Molecular Weight	430.15
ALogP	0.6364
MLogP	3.44
XLogP	2.612
HDA	6
HBD	1
Rotatable Bonds	10
TPSA	89.98
RO5 Violation	0