NPASS drugs

Drug Information

Drug ID:	NPD6503
Drug Name:
Molecular Formula:	C26H26N2O3
Canonical SMILES:	Oc1ccc2c3c1O[C@@H]1[C@@]43CCN(C(C2)[C@]4(O)Cc2c1[nH]c1c2cccc1)CC1CC1
Standard InCHI:	InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20?,24-,25-,26+/m0/s1
Standard InCHIKey:	WIYUZYBFCWCCQJ-OOGIKFLQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6503

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	496
0.1-0.2	1983
0.2-0.3	7585
0.3-0.4	5656
0.4-0.5	9417
0.5-0.6	4036
0.6-0.7	1485
0.7-0.8	221
0.8-0.85	11
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	0.8268	NPC476997
Intermediate Similarity	0.8255	NPC473183
Intermediate Similarity	0.8233	NPC476998
Intermediate Similarity	0.8233	NPC476996
Intermediate Similarity	0.8205	NPC473182
Intermediate Similarity	0.819	NPC476994
Intermediate Similarity	0.817	NPC473184
Intermediate Similarity	0.813	NPC280272
Intermediate Similarity	0.8093	NPC277351
Intermediate Similarity	0.8075	NPC217554
Intermediate Similarity	0.805	NPC284141
Intermediate Similarity	0.7992	NPC11408
Intermediate Similarity	0.7957	NPC252251
Intermediate Similarity	0.795	NPC476995
Intermediate Similarity	0.7915	NPC473185
Intermediate Similarity	0.7897	NPC122463
Intermediate Similarity	0.789	NPC477531
Intermediate Similarity	0.7888	NPC132642
Intermediate Similarity	0.7848	NPC209174
Intermediate Similarity	0.7824	NPC255800
Intermediate Similarity	0.7824	NPC96584
Intermediate Similarity	0.7815	NPC475253
Intermediate Similarity	0.7802	NPC469594
Intermediate Similarity	0.7768	NPC473179
Intermediate Similarity	0.7759	NPC295228
Intermediate Similarity	0.7741	NPC201508
Intermediate Similarity	0.7739	NPC48353
Intermediate Similarity	0.7706	NPC471080
Intermediate Similarity	0.7706	NPC469592
Intermediate Similarity	0.7706	NPC266931
Intermediate Similarity	0.7706	NPC478074
Intermediate Similarity	0.7702	NPC477532
Intermediate Similarity	0.7682	NPC314552
Intermediate Similarity	0.7668	NPC89549
Intermediate Similarity	0.7667	NPC476999
Intermediate Similarity	0.7662	NPC473180
Intermediate Similarity	0.7662	NPC94157
Intermediate Similarity	0.7655	NPC135887
Intermediate Similarity	0.7655	NPC199277
Intermediate Similarity	0.7652	NPC199667
Intermediate Similarity	0.7647	NPC200888
Intermediate Similarity	0.7609	NPC473181
Intermediate Similarity	0.7598	NPC193777
Intermediate Similarity	0.7573	NPC202503
Intermediate Similarity	0.7565	NPC470931
Intermediate Similarity	0.7559	NPC284685
Intermediate Similarity	0.7557	NPC195788
Intermediate Similarity	0.7557	NPC237901
Intermediate Similarity	0.7555	NPC476106
Intermediate Similarity	0.7542	NPC148409
Intermediate Similarity	0.7533	NPC267423
Intermediate Similarity	0.7532	NPC201697
Intermediate Similarity	0.753	NPC133609
Intermediate Similarity	0.7529	NPC191489
Intermediate Similarity	0.7522	NPC474595
Intermediate Similarity	0.7511	NPC477533
Intermediate Similarity	0.7511	NPC203168
Intermediate Similarity	0.75	NPC219664
Intermediate Similarity	0.75	NPC475112
Intermediate Similarity	0.75	NPC475085
Intermediate Similarity	0.75	NPC473822
Intermediate Similarity	0.75	NPC291535
Intermediate Similarity	0.75	NPC189079
Intermediate Similarity	0.748	NPC472589
Intermediate Similarity	0.7479	NPC474594
Intermediate Similarity	0.7467	NPC223427
Intermediate Similarity	0.7467	NPC162484
Intermediate Similarity	0.7457	NPC209769
Intermediate Similarity	0.7445	NPC128823
Intermediate Similarity	0.7444	NPC260909
Intermediate Similarity	0.7436	NPC202605
Intermediate Similarity	0.7436	NPC112206
Intermediate Similarity	0.7436	NPC251160
Intermediate Similarity	0.7436	NPC316981
Intermediate Similarity	0.7419	NPC81175
Intermediate Similarity	0.7418	NPC474192
Intermediate Similarity	0.7418	NPC475720
Intermediate Similarity	0.7414	NPC475910
Intermediate Similarity	0.7414	NPC471303
Intermediate Similarity	0.7413	NPC315634
Intermediate Similarity	0.7413	NPC100734
Intermediate Similarity	0.7413	NPC88923
Intermediate Similarity	0.7412	NPC329793
Intermediate Similarity	0.7403	NPC472111
Intermediate Similarity	0.7402	NPC472588
Intermediate Similarity	0.7397	NPC470126
Intermediate Similarity	0.7391	NPC477135
Intermediate Similarity	0.7375	NPC118121
Intermediate Similarity	0.7373	NPC478080
Intermediate Similarity	0.7366	NPC253580
Intermediate Similarity	0.7364	NPC174049
Intermediate Similarity	0.7359	NPC164374
Intermediate Similarity	0.7359	NPC470930
Intermediate Similarity	0.7359	NPC137929
Intermediate Similarity	0.7357	NPC70956
Intermediate Similarity	0.7357	NPC243834
Intermediate Similarity	0.7354	NPC129897
Intermediate Similarity	0.7353	NPC204446
Intermediate Similarity	0.7349	NPC475844
Intermediate Similarity	0.7336	NPC329747
Intermediate Similarity	0.7328	NPC304183
Intermediate Similarity	0.7325	NPC72211
Intermediate Similarity	0.7323	NPC473188
Intermediate Similarity	0.7319	NPC208284
Intermediate Similarity	0.7308	NPC469589
Intermediate Similarity	0.7293	NPC32200
Intermediate Similarity	0.7277	NPC471304
Intermediate Similarity	0.7276	NPC469554
Intermediate Similarity	0.7273	NPC471891
Intermediate Similarity	0.7261	NPC249040
Intermediate Similarity	0.7261	NPC11017
Intermediate Similarity	0.7251	NPC473540
Intermediate Similarity	0.7241	NPC132385
Intermediate Similarity	0.724	NPC475816
Intermediate Similarity	0.7237	NPC70259
Intermediate Similarity	0.7229	NPC476044
Intermediate Similarity	0.7211	NPC477066
Intermediate Similarity	0.7208	NPC96321
Intermediate Similarity	0.7205	NPC153042
Intermediate Similarity	0.7203	NPC290689
Intermediate Similarity	0.72	NPC246700
Intermediate Similarity	0.72	NPC128751
Intermediate Similarity	0.72	NPC470785
Intermediate Similarity	0.72	NPC131486
Intermediate Similarity	0.7198	NPC66815
Intermediate Similarity	0.7195	NPC469792
Intermediate Similarity	0.7193	NPC205934
Intermediate Similarity	0.7193	NPC43787
Intermediate Similarity	0.7193	NPC131017
Intermediate Similarity	0.7188	NPC67401
Intermediate Similarity	0.7184	NPC110151
Intermediate Similarity	0.7184	NPC6215
Intermediate Similarity	0.7183	NPC478081
Intermediate Similarity	0.7178	NPC46451
Intermediate Similarity	0.7177	NPC473105
Intermediate Similarity	0.7168	NPC469497
Intermediate Similarity	0.7168	NPC106833
Intermediate Similarity	0.7167	NPC469440
Intermediate Similarity	0.7162	NPC205403
Intermediate Similarity	0.7162	NPC231342
Intermediate Similarity	0.7161	NPC476116
Intermediate Similarity	0.716	NPC184680
Intermediate Similarity	0.716	NPC6786
Intermediate Similarity	0.7154	NPC15406
Intermediate Similarity	0.7149	NPC79293
Intermediate Similarity	0.7149	NPC39370
Intermediate Similarity	0.7149	NPC279401
Intermediate Similarity	0.7143	NPC171409
Intermediate Similarity	0.7143	NPC96405
Intermediate Similarity	0.7137	NPC17437
Intermediate Similarity	0.7137	NPC47059
Intermediate Similarity	0.7137	NPC476581
Intermediate Similarity	0.7137	NPC264166
Intermediate Similarity	0.7137	NPC274291
Intermediate Similarity	0.7137	NPC16452
Intermediate Similarity	0.7137	NPC100079
Intermediate Similarity	0.7137	NPC173080
Intermediate Similarity	0.7137	NPC329708
Intermediate Similarity	0.7137	NPC23614
Intermediate Similarity	0.7137	NPC469390
Intermediate Similarity	0.7137	NPC473186
Intermediate Similarity	0.7137	NPC101543
Intermediate Similarity	0.7137	NPC118832
Intermediate Similarity	0.7137	NPC165349
Intermediate Similarity	0.7137	NPC36229
Intermediate Similarity	0.7131	NPC470784
Intermediate Similarity	0.7131	NPC5145
Intermediate Similarity	0.7125	NPC288349
Intermediate Similarity	0.7125	NPC8022
Intermediate Similarity	0.7125	NPC469928
Intermediate Similarity	0.7125	NPC470799
Intermediate Similarity	0.7124	NPC242928
Intermediate Similarity	0.7124	NPC320088
Intermediate Similarity	0.712	NPC272549
Intermediate Similarity	0.7119	NPC310118
Intermediate Similarity	0.7115	NPC478082
Intermediate Similarity	0.7115	NPC477067
Intermediate Similarity	0.7114	NPC249342
Intermediate Similarity	0.7113	NPC271215
Intermediate Similarity	0.7113	NPC149471
Intermediate Similarity	0.7112	NPC234197
Intermediate Similarity	0.7111	NPC276674
Intermediate Similarity	0.7111	NPC33902
Intermediate Similarity	0.7105	NPC114335
Intermediate Similarity	0.7105	NPC280964
Intermediate Similarity	0.7105	NPC141915
Intermediate Similarity	0.7097	NPC474688
Intermediate Similarity	0.7097	NPC476451
Intermediate Similarity	0.7085	NPC274640
Intermediate Similarity	0.7083	NPC235076
Intermediate Similarity	0.7076	NPC135549
Intermediate Similarity	0.7075	NPC210296
Intermediate Similarity	0.7074	NPC78284
Intermediate Similarity	0.7071	NPC26679
Intermediate Similarity	0.7071	NPC202768
Intermediate Similarity	0.7071	NPC296482
Intermediate Similarity	0.7071	NPC53069
Intermediate Similarity	0.7069	NPC476582
Intermediate Similarity	0.7069	NPC476578
Intermediate Similarity	0.7069	NPC4071

Drug Structure

NPD6503 OpenBabel08211710072D 34 41 0 0 1 0 0 0 0 0999 V2000 -3.3094 1.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7857 0.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 -0.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 3.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4034 3.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 -1.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 -2.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 -0.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4034 0.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4031 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 0.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2966 1.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 2.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4031 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6503 -0.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4031 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 0.4051 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7014 -1.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 -0.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 -2.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -1.2154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.8103 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1740 -1.0606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4031 -3.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 -2.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4397 -1.8783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0133 -3.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5854 1.3705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 22 2 0 0 0 0 18 27 1 0 0 0 0 19 23 2 0 0 0 0 19 29 1 0 0 0 0 20 26 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 1 0 0 0 24 31 1 0 0 0 0 25 26 1 1 0 0 0 26 30 1 6 0 0 0 27 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000511
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23581811
ChEBI
CAS Number

Drug Properties

Molecular Weight	414.19
ALogP	-1.3699
MLogP	3.77
XLogP	3.195
HDA	3
HBD	3
Rotatable Bonds	4
TPSA	68.72
RO5 Violation	0