NPASS drugs

Drug Information

Drug ID:	NPD5070
Drug Name:
Molecular Formula:	C22H25N3O4
Canonical SMILES:	COc1cc2CCN(Cc2cc1OC)c1cc(N)c2c(n1)cc(c(c2)OC)OC
Standard InCHI:	InChI=1S/C22H25N3O4/c1-26-18-7-13-5-6-25(12-14(13)8-19(18)27-2)22-10-16(23)15-9-20(28-3)21(29-4)11-17(15)24-22/h7-11H,5-6,12H2,1-4H3,(H2,23,24)
Standard InCHIKey:	ANZIISNSHPKVRV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5070

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	513
0.1-0.2	3484
0.2-0.3	9353
0.3-0.4	6177
0.4-0.5	8031
0.5-0.6	2226
0.6-0.7	932
0.7-0.8	166
0.8-0.85	8
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	0.8363	NPC56271
Intermediate Similarity	0.8186	NPC476578
Intermediate Similarity	0.8186	NPC476582
Intermediate Similarity	0.8186	NPC4071
Intermediate Similarity	0.8164	NPC36229
Intermediate Similarity	0.8164	NPC476581
Intermediate Similarity	0.8164	NPC16452
Intermediate Similarity	0.8019	NPC31930
Intermediate Similarity	0.7982	NPC280272
Intermediate Similarity	0.7915	NPC313189
Intermediate Similarity	0.7897	NPC112206
Intermediate Similarity	0.7897	NPC202768
Intermediate Similarity	0.7897	NPC53069
Intermediate Similarity	0.7897	NPC202605
Intermediate Similarity	0.7897	NPC296482
Intermediate Similarity	0.7892	NPC133140
Intermediate Similarity	0.7892	NPC195268
Intermediate Similarity	0.786	NPC162530
Intermediate Similarity	0.7845	NPC472066
Intermediate Similarity	0.7845	NPC472067
Intermediate Similarity	0.7845	NPC472031
Intermediate Similarity	0.7817	NPC312872
Intermediate Similarity	0.7759	NPC472068
Intermediate Similarity	0.7752	NPC473513
Intermediate Similarity	0.7746	NPC135549
Intermediate Similarity	0.7731	NPC171409
Intermediate Similarity	0.7731	NPC96405
Intermediate Similarity	0.7725	NPC135887
Intermediate Similarity	0.7725	NPC199277
Intermediate Similarity	0.7721	NPC290689
Intermediate Similarity	0.7647	NPC204385
Intermediate Similarity	0.7637	NPC303374
Intermediate Similarity	0.7636	NPC173080
Intermediate Similarity	0.763	NPC329793
Intermediate Similarity	0.763	NPC329747
Intermediate Similarity	0.763	NPC234197
Intermediate Similarity	0.7598	NPC295228
Intermediate Similarity	0.7569	NPC316981
Intermediate Similarity	0.7547	NPC477019
Intermediate Similarity	0.7546	NPC475910
Intermediate Similarity	0.7534	NPC266931
Intermediate Similarity	0.7488	NPC285558
Intermediate Similarity	0.7477	NPC100079
Intermediate Similarity	0.7477	NPC23614
Intermediate Similarity	0.7476	NPC131017
Intermediate Similarity	0.7457	NPC30540
Intermediate Similarity	0.7455	NPC271215
Intermediate Similarity	0.7455	NPC149471
Intermediate Similarity	0.7455	NPC469592
Intermediate Similarity	0.7455	NPC471080
Intermediate Similarity	0.7451	NPC206201
Intermediate Similarity	0.7442	NPC162484
Intermediate Similarity	0.7431	NPC201697
Intermediate Similarity	0.7421	NPC235076
Intermediate Similarity	0.7419	NPC193777
Intermediate Similarity	0.7418	NPC287437
Intermediate Similarity	0.7412	NPC471762
Intermediate Similarity	0.7399	NPC469594
Intermediate Similarity	0.7397	NPC188420
Intermediate Similarity	0.7397	NPC167860
Intermediate Similarity	0.7397	NPC123976
Intermediate Similarity	0.7383	NPC315957
Intermediate Similarity	0.7379	NPC84478
Intermediate Similarity	0.7373	NPC472111
Intermediate Similarity	0.7368	NPC157931
Intermediate Similarity	0.7366	NPC46451
Intermediate Similarity	0.7361	NPC223427
Intermediate Similarity	0.7352	NPC469589
Intermediate Similarity	0.735	NPC41501
Intermediate Similarity	0.733	NPC251160
Intermediate Similarity	0.733	NPC176127
Intermediate Similarity	0.7321	NPC477186
Intermediate Similarity	0.7318	NPC471304
Intermediate Similarity	0.7297	NPC478074
Intermediate Similarity	0.7294	NPC323345
Intermediate Similarity	0.7294	NPC470164
Intermediate Similarity	0.7289	NPC193267
Intermediate Similarity	0.7289	NPC213530
Intermediate Similarity	0.7285	NPC208284
Intermediate Similarity	0.7282	NPC144114
Intermediate Similarity	0.7273	NPC201508
Intermediate Similarity	0.7265	NPC473183
Intermediate Similarity	0.7261	NPC66777
Intermediate Similarity	0.7259	NPC26850
Intermediate Similarity	0.7252	NPC48353
Intermediate Similarity	0.7249	NPC214980
Intermediate Similarity	0.7222	NPC11017
Intermediate Similarity	0.722	NPC236668
Intermediate Similarity	0.7209	NPC72211
Intermediate Similarity	0.7208	NPC270515
Intermediate Similarity	0.72	NPC305984
Intermediate Similarity	0.7193	NPC118121
Intermediate Similarity	0.7192	NPC258773
Intermediate Similarity	0.7189	NPC232727
Intermediate Similarity	0.7189	NPC267423
Intermediate Similarity	0.7188	NPC146976
Intermediate Similarity	0.7184	NPC284685
Intermediate Similarity	0.7181	NPC472099
Intermediate Similarity	0.7179	NPC473184
Intermediate Similarity	0.7178	NPC51854
Intermediate Similarity	0.7175	NPC264176
Intermediate Similarity	0.7174	NPC2497
Intermediate Similarity	0.7174	NPC200888
Intermediate Similarity	0.717	NPC92111
Intermediate Similarity	0.7168	NPC204446
Intermediate Similarity	0.7168	NPC473822
Intermediate Similarity	0.7168	NPC96321
Intermediate Similarity	0.7168	NPC473041
Intermediate Similarity	0.7163	NPC243834
Intermediate Similarity	0.7163	NPC70956
Intermediate Similarity	0.7162	NPC130570
Intermediate Similarity	0.7156	NPC66815
Intermediate Similarity	0.7156	NPC148183
Intermediate Similarity	0.7156	NPC152768
Intermediate Similarity	0.7149	NPC476465
Intermediate Similarity	0.7149	NPC470931
Intermediate Similarity	0.7143	NPC249040
Intermediate Similarity	0.7143	NPC176538
Intermediate Similarity	0.7137	NPC17565
Intermediate Similarity	0.7137	NPC96584
Intermediate Similarity	0.7137	NPC473182
Intermediate Similarity	0.7137	NPC9729
Intermediate Similarity	0.7137	NPC308906
Intermediate Similarity	0.7137	NPC255800
Intermediate Similarity	0.7136	NPC114335
Intermediate Similarity	0.7136	NPC280964
Intermediate Similarity	0.7136	NPC141915
Intermediate Similarity	0.713	NPC21638
Intermediate Similarity	0.7123	NPC76748
Intermediate Similarity	0.7118	NPC122463
Intermediate Similarity	0.7116	NPC70259
Intermediate Similarity	0.7112	NPC252251
Intermediate Similarity	0.7107	NPC26872
Intermediate Similarity	0.7105	NPC174049
Intermediate Similarity	0.7103	NPC307963
Intermediate Similarity	0.71	NPC103687
Intermediate Similarity	0.71	NPC132631
Intermediate Similarity	0.7098	NPC472098
Intermediate Similarity	0.7091	NPC329708
Intermediate Similarity	0.7091	NPC118832
Intermediate Similarity	0.7091	NPC47059
Intermediate Similarity	0.7091	NPC165349
Intermediate Similarity	0.7091	NPC274291
Intermediate Similarity	0.7091	NPC264166
Intermediate Similarity	0.7075	NPC296527
Intermediate Similarity	0.7072	NPC18348
Intermediate Similarity	0.707	NPC205934
Intermediate Similarity	0.707	NPC43787
Intermediate Similarity	0.7069	NPC473185
Intermediate Similarity	0.7056	NPC79213
Intermediate Similarity	0.7051	NPC477531
Intermediate Similarity	0.7048	NPC62069
Intermediate Similarity	0.7045	NPC469440
Intermediate Similarity	0.704	NPC100734
Intermediate Similarity	0.704	NPC88923
Intermediate Similarity	0.704	NPC315634
Intermediate Similarity	0.7039	NPC311906
Intermediate Similarity	0.7039	NPC476997
Intermediate Similarity	0.7039	NPC476994
Intermediate Similarity	0.7033	NPC477891
Intermediate Similarity	0.7031	NPC477533
Intermediate Similarity	0.7028	NPC66083
Intermediate Similarity	0.7022	NPC94157
Intermediate Similarity	0.7013	NPC65277
Intermediate Similarity	0.7013	NPC322482
Intermediate Similarity	0.7009	NPC476998
Intermediate Similarity	0.7009	NPC476996
Intermediate Similarity	0.7009	NPC209174
Intermediate Similarity	0.7005	NPC153042
Intermediate Similarity	0.7004	NPC170114
Intermediate Similarity	0.7	NPC295898
Intermediate Similarity	0.7	NPC475112
Intermediate Similarity	0.7	NPC291535
Intermediate Similarity	0.7	NPC475085
Remote Similarity	0.699	NPC208060
Remote Similarity	0.6982	NPC304183
Remote Similarity	0.698	NPC216816
Remote Similarity	0.698	NPC177404
Remote Similarity	0.6979	NPC476999
Remote Similarity	0.6979	NPC475253
Remote Similarity	0.6979	NPC160666
Remote Similarity	0.6975	NPC184680
Remote Similarity	0.6971	NPC285941
Remote Similarity	0.697	NPC210434
Remote Similarity	0.6964	NPC174758
Remote Similarity	0.6962	NPC277351
Remote Similarity	0.6962	NPC208898
Remote Similarity	0.696	NPC470549
Remote Similarity	0.6959	NPC251090
Remote Similarity	0.6955	NPC476044
Remote Similarity	0.6952	NPC190461
Remote Similarity	0.6951	NPC474595
Remote Similarity	0.6946	NPC470785
Remote Similarity	0.6942	NPC81939
Remote Similarity	0.6936	NPC24019
Remote Similarity	0.6933	NPC470020
Remote Similarity	0.6933	NPC219664
Remote Similarity	0.6933	NPC199667
Remote Similarity	0.6932	NPC132385
Remote Similarity	0.6927	NPC474188

Drug Structure

NPD5070 OpenBabel08211706322D 31 34 0 0 0 0 0 0 0 0999 V2000 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 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 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 25 1 0 0 0 0 7 13 2 0 0 0 0 7 18 1 0 0 0 0 8 14 2 0 0 0 0 8 19 1 0 0 0 0 9 15 2 0 0 0 0 9 20 1 0 0 0 0 10 16 2 0 0 0 0 10 22 1 0 0 0 0 11 17 2 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003770
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	164089
ChEBI
CAS Number

Drug Properties

Molecular Weight	395.18
ALogP	-0.6651
MLogP	3.11
XLogP	2.222
HDA	3
HBD	1
Rotatable Bonds	10
TPSA	79.07
RO5 Violation	0