NPASS drugs

Drug Information

Drug ID:	NPD6140
Drug Name:
Molecular Formula:	C25H20N4O
Canonical SMILES:	Cn1nc(c(c1)c1ccncc1)c1ccc(cc1)OCc1ccc2c(n1)cccc2
Standard InCHI:	InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
Standard InCHIKey:	AZEXWHKOMMASPA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6140

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	533
0.1-0.2	3125
0.2-0.3	9581
0.3-0.4	6275
0.4-0.5	8080
0.5-0.6	2115
0.6-0.7	959
0.7-0.8	217
0.8-0.85	4
0.85-0.9	1
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
High Similarity	0.8592	NPC180504
Intermediate Similarity	0.8186	NPC285558
Intermediate Similarity	0.8164	NPC167860
Intermediate Similarity	0.8164	NPC123976
Intermediate Similarity	0.8119	NPC287437
Intermediate Similarity	0.7961	NPC475774
Intermediate Similarity	0.79	NPC314954
Intermediate Similarity	0.7885	NPC323345
Intermediate Similarity	0.7885	NPC470164
Intermediate Similarity	0.7882	NPC194967
Intermediate Similarity	0.7874	NPC476138
Intermediate Similarity	0.7874	NPC245816
Intermediate Similarity	0.7873	NPC469554
Intermediate Similarity	0.786	NPC213530
Intermediate Similarity	0.786	NPC193267
Intermediate Similarity	0.7843	NPC267928
Intermediate Similarity	0.782	NPC290689
Intermediate Similarity	0.7793	NPC101543
Intermediate Similarity	0.7778	NPC232727
Intermediate Similarity	0.7767	NPC4071
Intermediate Similarity	0.7767	NPC476582
Intermediate Similarity	0.7767	NPC476578
Intermediate Similarity	0.7729	NPC19872
Intermediate Similarity	0.771	NPC476287
Intermediate Similarity	0.77	NPC208284
Intermediate Similarity	0.7678	NPC313189
Intermediate Similarity	0.7667	NPC16452
Intermediate Similarity	0.7667	NPC264166
Intermediate Similarity	0.7667	NPC36229
Intermediate Similarity	0.7667	NPC476581
Intermediate Similarity	0.7667	NPC47059
Intermediate Similarity	0.7667	NPC274291
Intermediate Similarity	0.7667	NPC165349
Intermediate Similarity	0.7667	NPC118832
Intermediate Similarity	0.7667	NPC329708
Intermediate Similarity	0.7664	NPC26679
Intermediate Similarity	0.7647	NPC133140
Intermediate Similarity	0.7647	NPC195268
Intermediate Similarity	0.7644	NPC176538
Intermediate Similarity	0.7644	NPC234197
Intermediate Similarity	0.7606	NPC174758
Intermediate Similarity	0.7593	NPC470549
Intermediate Similarity	0.7581	NPC53069
Intermediate Similarity	0.7581	NPC296482
Intermediate Similarity	0.7581	NPC202768
Intermediate Similarity	0.7559	NPC287208
Intermediate Similarity	0.7558	NPC170114
Intermediate Similarity	0.7549	NPC76748
Intermediate Similarity	0.7524	NPC31930
Intermediate Similarity	0.7523	NPC185782
Intermediate Similarity	0.7523	NPC469589
Intermediate Similarity	0.7512	NPC92111
Intermediate Similarity	0.7512	NPC135549
Intermediate Similarity	0.7511	NPC216612
Intermediate Similarity	0.75	NPC296527
Intermediate Similarity	0.7477	NPC82548
Intermediate Similarity	0.7476	NPC329747
Intermediate Similarity	0.7476	NPC477019
Intermediate Similarity	0.7475	NPC284559
Intermediate Similarity	0.7465	NPC472111
Intermediate Similarity	0.7448	NPC26850
Intermediate Similarity	0.7445	NPC141053
Intermediate Similarity	0.744	NPC307963
Intermediate Similarity	0.744	NPC329541
Intermediate Similarity	0.7419	NPC112206
Intermediate Similarity	0.7419	NPC171409
Intermediate Similarity	0.7419	NPC202605
Intermediate Similarity	0.7419	NPC264176
Intermediate Similarity	0.7419	NPC96405
Intermediate Similarity	0.7419	NPC94157
Intermediate Similarity	0.7418	NPC470500
Intermediate Similarity	0.7407	NPC188420
Intermediate Similarity	0.7397	NPC274982
Intermediate Similarity	0.7395	NPC475910
Intermediate Similarity	0.7395	NPC476465
Intermediate Similarity	0.7393	NPC11017
Intermediate Similarity	0.7393	NPC329793
Intermediate Similarity	0.7389	NPC284678
Intermediate Similarity	0.7387	NPC312872
Intermediate Similarity	0.7385	NPC149471
Intermediate Similarity	0.7385	NPC271215
Intermediate Similarity	0.7385	NPC162530
Intermediate Similarity	0.738	NPC295228
Intermediate Similarity	0.7368	NPC472193
Intermediate Similarity	0.7368	NPC251090
Intermediate Similarity	0.7361	NPC174672
Intermediate Similarity	0.7361	NPC473181
Intermediate Similarity	0.7356	NPC198673
Intermediate Similarity	0.7339	NPC251160
Intermediate Similarity	0.7327	NPC5145
Intermediate Similarity	0.7327	NPC470020
Intermediate Similarity	0.7327	NPC199667
Intermediate Similarity	0.7321	NPC322482
Intermediate Similarity	0.7318	NPC470799
Intermediate Similarity	0.7318	NPC8022
Intermediate Similarity	0.7315	NPC477111
Intermediate Similarity	0.7308	NPC324149
Intermediate Similarity	0.7306	NPC469592
Intermediate Similarity	0.7306	NPC266931
Intermediate Similarity	0.7306	NPC471080
Intermediate Similarity	0.7304	NPC84478
Intermediate Similarity	0.7299	NPC168911
Intermediate Similarity	0.7299	NPC72211
Intermediate Similarity	0.7297	NPC292958
Intermediate Similarity	0.7296	NPC118511
Intermediate Similarity	0.7292	NPC26872
Intermediate Similarity	0.729	NPC223427
Intermediate Similarity	0.7286	NPC70259
Intermediate Similarity	0.7286	NPC13880
Intermediate Similarity	0.7281	NPC475253
Intermediate Similarity	0.7273	NPC235076
Intermediate Similarity	0.7265	NPC132642
Intermediate Similarity	0.7261	NPC24802
Intermediate Similarity	0.7257	NPC26543
Intermediate Similarity	0.7257	NPC132631
Intermediate Similarity	0.7257	NPC103687
Intermediate Similarity	0.7256	NPC475070
Intermediate Similarity	0.7253	NPC99891
Intermediate Similarity	0.7252	NPC100079
Intermediate Similarity	0.7252	NPC23614
Intermediate Similarity	0.7248	NPC11464
Intermediate Similarity	0.7246	NPC242928
Intermediate Similarity	0.7245	NPC177404
Intermediate Similarity	0.7241	NPC30540
Intermediate Similarity	0.7238	NPC43787
Intermediate Similarity	0.7238	NPC205934
Intermediate Similarity	0.7235	NPC470931
Intermediate Similarity	0.7233	NPC204385
Intermediate Similarity	0.723	NPC121772
Intermediate Similarity	0.7228	NPC283152
Intermediate Similarity	0.7228	NPC211997
Intermediate Similarity	0.7222	NPC477113
Intermediate Similarity	0.722	NPC17565
Intermediate Similarity	0.7217	NPC329631
Intermediate Similarity	0.7217	NPC239954
Intermediate Similarity	0.7212	NPC471593
Intermediate Similarity	0.7207	NPC304926
Intermediate Similarity	0.7207	NPC476041
Intermediate Similarity	0.7207	NPC473513
Intermediate Similarity	0.7206	NPC206201
Intermediate Similarity	0.7206	NPC474798
Intermediate Similarity	0.7205	NPC260434
Intermediate Similarity	0.7204	NPC473053
Intermediate Similarity	0.7196	NPC267423
Intermediate Similarity	0.7193	NPC476997
Intermediate Similarity	0.7188	NPC477533
Intermediate Similarity	0.7183	NPC476167
Intermediate Similarity	0.7182	NPC472098
Intermediate Similarity	0.7181	NPC470018
Intermediate Similarity	0.7181	NPC214980
Intermediate Similarity	0.7178	NPC53534
Intermediate Similarity	0.7178	NPC134586
Intermediate Similarity	0.7178	NPC150048
Intermediate Similarity	0.7178	NPC203754
Intermediate Similarity	0.7176	NPC470930
Intermediate Similarity	0.7175	NPC173080
Intermediate Similarity	0.7175	NPC469594
Intermediate Similarity	0.7175	NPC204446
Intermediate Similarity	0.7174	NPC49547
Intermediate Similarity	0.7171	NPC176127
Intermediate Similarity	0.7168	NPC65277
Intermediate Similarity	0.7167	NPC101350
Intermediate Similarity	0.7162	NPC476996
Intermediate Similarity	0.7162	NPC477110
Intermediate Similarity	0.7162	NPC476998
Intermediate Similarity	0.7156	NPC310118
Intermediate Similarity	0.7156	NPC60621
Intermediate Similarity	0.715	NPC315957
Intermediate Similarity	0.7149	NPC74575
Intermediate Similarity	0.7149	NPC473185
Intermediate Similarity	0.7143	NPC255800
Intermediate Similarity	0.7143	NPC96584
Intermediate Similarity	0.7143	NPC99666
Intermediate Similarity	0.7143	NPC46451
Intermediate Similarity	0.7136	NPC192315
Intermediate Similarity	0.713	NPC162484
Intermediate Similarity	0.713	NPC201508
Intermediate Similarity	0.713	NPC476999
Intermediate Similarity	0.7124	NPC235685
Intermediate Similarity	0.7122	NPC219963
Intermediate Similarity	0.7118	NPC476994
Intermediate Similarity	0.7116	NPC476044
Intermediate Similarity	0.7109	NPC475190
Intermediate Similarity	0.7104	NPC473180
Intermediate Similarity	0.7097	NPC327592
Intermediate Similarity	0.7093	NPC122436
Intermediate Similarity	0.7089	NPC472434
Intermediate Similarity	0.7085	NPC288349
Intermediate Similarity	0.7083	NPC291535
Intermediate Similarity	0.7083	NPC475112
Intermediate Similarity	0.7083	NPC295898
Intermediate Similarity	0.7083	NPC475085
Intermediate Similarity	0.7074	NPC110151
Intermediate Similarity	0.7073	NPC152620
Intermediate Similarity	0.7067	NPC473179
Intermediate Similarity	0.7065	NPC476518
Intermediate Similarity	0.7064	NPC476106
Intermediate Similarity	0.7064	NPC477861
Intermediate Similarity	0.7064	NPC317373
Intermediate Similarity	0.7048	NPC118121

Drug Structure

NPD6140 OpenBabel08211709092D 30 34 0 0 0 0 0 0 0 0999 V2000 -0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 2.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 3.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 4.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 2.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 4.5436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 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 4.5468 3.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 19 2 0 0 0 0 5 24 2 0 0 0 0 6 9 2 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 20 2 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 26 2 0 0 0 0 15 26 1 0 0 0 0 16 23 2 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 30 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 27 2 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 28 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003127
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24857794
ChEBI
CAS Number

Drug Properties

Molecular Weight	392.16
ALogP	-0.027
MLogP	3.66
XLogP	5.562
HDA	4
HBD	0
Rotatable Bonds	6
TPSA	52.83
RO5 Violation	1