NPASS drugs

Drug Information

Drug ID:	NPD6773
Drug Name:
Molecular Formula:	C27H29N5O3
Canonical SMILES:	NC(=N)Nc1ccc2c(c1)c1C[C@@]3(O)[C@H]4Cc5c6[C@]3(C(c1[nH]2)Oc6c(O)cc5)CCN4CC1CC1
Standard InCHI:	InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24?,26+,27-/m1/s1
Standard InCHIKey:	VLNHDKDBGWXJEE-XLJRIIKBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6773

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	550
0.1-0.2	2289
0.2-0.3	8423
0.3-0.4	5470
0.4-0.5	10036
0.5-0.6	2914
0.6-0.7	1102
0.7-0.8	106
0.8-0.85	0
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	0.7878	NPC473182
Intermediate Similarity	0.786	NPC476997
Intermediate Similarity	0.7854	NPC473183
Intermediate Similarity	0.7828	NPC476998
Intermediate Similarity	0.7828	NPC476996
Intermediate Similarity	0.7787	NPC476994
Intermediate Similarity	0.7773	NPC473184
Intermediate Similarity	0.7727	NPC280272
Intermediate Similarity	0.7702	NPC277351
Intermediate Similarity	0.7689	NPC217554
Intermediate Similarity	0.7668	NPC284141
Intermediate Similarity	0.7642	NPC252251
Intermediate Similarity	0.761	NPC11408
Intermediate Similarity	0.7581	NPC477531
Intermediate Similarity	0.757	NPC476995
Intermediate Similarity	0.754	NPC209174
Intermediate Similarity	0.753	NPC473185
Intermediate Similarity	0.751	NPC122463
Intermediate Similarity	0.75	NPC132642
Intermediate Similarity	0.745	NPC255800
Intermediate Similarity	0.745	NPC96584
Intermediate Similarity	0.744	NPC475253
Intermediate Similarity	0.7427	NPC48353
Intermediate Similarity	0.7418	NPC469594
Intermediate Similarity	0.7397	NPC478074
Intermediate Similarity	0.7391	NPC295228
Intermediate Similarity	0.7388	NPC473179
Intermediate Similarity	0.7386	NPC89549
Intermediate Similarity	0.7377	NPC314552
Intermediate Similarity	0.7371	NPC201508
Intermediate Similarity	0.7355	NPC473180
Intermediate Similarity	0.7349	NPC200888
Intermediate Similarity	0.7344	NPC199667
Intermediate Similarity	0.7328	NPC477532
Intermediate Similarity	0.7325	NPC266931
Intermediate Similarity	0.7325	NPC469592
Intermediate Similarity	0.7325	NPC471080
Intermediate Similarity	0.7303	NPC473181
Intermediate Similarity	0.7302	NPC476999
Intermediate Similarity	0.7292	NPC193777
Intermediate Similarity	0.7289	NPC237901
Intermediate Similarity	0.7289	NPC195788
Intermediate Similarity	0.7284	NPC94157
Intermediate Similarity	0.728	NPC202503
Intermediate Similarity	0.7269	NPC135887
Intermediate Similarity	0.7269	NPC199277
Intermediate Similarity	0.7252	NPC133609
Intermediate Similarity	0.7231	NPC201697
Intermediate Similarity	0.7224	NPC189079
Intermediate Similarity	0.7218	NPC284685
Intermediate Similarity	0.7191	NPC191489
Intermediate Similarity	0.719	NPC470931
Intermediate Similarity	0.7184	NPC260909
Intermediate Similarity	0.7183	NPC470126
Intermediate Similarity	0.7178	NPC476106
Intermediate Similarity	0.7177	NPC148409
Intermediate Similarity	0.717	NPC478080
Intermediate Similarity	0.7155	NPC267423
Intermediate Similarity	0.7154	NPC253580
Intermediate Similarity	0.7153	NPC471303
Intermediate Similarity	0.7149	NPC474595
Intermediate Similarity	0.7149	NPC477533
Intermediate Similarity	0.7143	NPC203168
Intermediate Similarity	0.7143	NPC472589
Intermediate Similarity	0.7143	NPC81175
Intermediate Similarity	0.7137	NPC473822
Intermediate Similarity	0.7131	NPC219664
Intermediate Similarity	0.7125	NPC291535
Intermediate Similarity	0.7125	NPC475112
Intermediate Similarity	0.7125	NPC475085
Intermediate Similarity	0.7114	NPC474594
Intermediate Similarity	0.7095	NPC223427
Intermediate Similarity	0.7095	NPC477135
Intermediate Similarity	0.7095	NPC162484
Intermediate Similarity	0.7092	NPC118121
Intermediate Similarity	0.709	NPC209769
Intermediate Similarity	0.7085	NPC315634
Intermediate Similarity	0.7085	NPC100734
Intermediate Similarity	0.7085	NPC88923
Intermediate Similarity	0.7077	NPC475844
Intermediate Similarity	0.7073	NPC202605
Intermediate Similarity	0.7073	NPC112206
Intermediate Similarity	0.7073	NPC316981
Intermediate Similarity	0.7073	NPC251160
Intermediate Similarity	0.7071	NPC128823
Intermediate Similarity	0.707	NPC475720
Intermediate Similarity	0.707	NPC474192
Intermediate Similarity	0.7068	NPC204446
Intermediate Similarity	0.7068	NPC472588
Intermediate Similarity	0.705	NPC473540
Intermediate Similarity	0.7049	NPC475910
Intermediate Similarity	0.7042	NPC329793
Intermediate Similarity	0.7037	NPC472111
Intermediate Similarity	0.7037	NPC304183
Intermediate Similarity	0.7033	NPC208284
Intermediate Similarity	0.7033	NPC478010
Intermediate Similarity	0.7033	NPC478009
Intermediate Similarity	0.7026	NPC129897
Intermediate Similarity	0.7019	NPC472067
Intermediate Similarity	0.7019	NPC472066
Intermediate Similarity	0.7019	NPC472031
Intermediate Similarity	0.7012	NPC174049
Intermediate Similarity	0.7011	NPC477066
Intermediate Similarity	0.7008	NPC471891
Intermediate Similarity	0.7004	NPC469554
Intermediate Similarity	0.7	NPC32200
Remote Similarity	0.6996	NPC164374
Remote Similarity	0.6996	NPC315467
Remote Similarity	0.6996	NPC470930
Remote Similarity	0.6996	NPC137929
Remote Similarity	0.6992	NPC473188
Remote Similarity	0.6987	NPC70956
Remote Similarity	0.6987	NPC243834
Remote Similarity	0.6985	NPC478081
Remote Similarity	0.6985	NPC132385
Remote Similarity	0.6971	NPC25897
Remote Similarity	0.6971	NPC329747
Remote Similarity	0.6958	NPC72211
Remote Similarity	0.6951	NPC469589
Remote Similarity	0.6943	NPC17437
Remote Similarity	0.6943	NPC472068
Remote Similarity	0.6935	NPC131486
Remote Similarity	0.6923	NPC471304
Remote Similarity	0.692	NPC477067
Remote Similarity	0.692	NPC478082
Remote Similarity	0.6917	NPC153042
Remote Similarity	0.6914	NPC6215
Remote Similarity	0.6908	NPC475816
Remote Similarity	0.6907	NPC128751
Remote Similarity	0.6907	NPC246700
Remote Similarity	0.6905	NPC46451
Remote Similarity	0.6901	NPC11017
Remote Similarity	0.6901	NPC249040
Remote Similarity	0.6898	NPC261388
Remote Similarity	0.6897	NPC6786
Remote Similarity	0.6883	NPC476116
Remote Similarity	0.6878	NPC106833
Remote Similarity	0.6878	NPC469497
Remote Similarity	0.6875	NPC205403
Remote Similarity	0.6875	NPC70259
Remote Similarity	0.6873	NPC101543
Remote Similarity	0.6872	NPC476044
Remote Similarity	0.687	NPC470785
Remote Similarity	0.6866	NPC67401
Remote Similarity	0.6865	NPC23614
Remote Similarity	0.6865	NPC100079
Remote Similarity	0.6865	NPC173080
Remote Similarity	0.6865	NPC96321
Remote Similarity	0.686	NPC469792
Remote Similarity	0.686	NPC315499
Remote Similarity	0.6858	NPC272549
Remote Similarity	0.6855	NPC290689
Remote Similarity	0.6848	NPC249342
Remote Similarity	0.6848	NPC110151
Remote Similarity	0.6846	NPC473105
Remote Similarity	0.6844	NPC66815
Remote Similarity	0.684	NPC271215
Remote Similarity	0.684	NPC149471
Remote Similarity	0.6835	NPC320088
Remote Similarity	0.6834	NPC474688
Remote Similarity	0.6834	NPC476451
Remote Similarity	0.6833	NPC43787
Remote Similarity	0.6833	NPC205934
Remote Similarity	0.6833	NPC131017
Remote Similarity	0.6832	NPC184680
Remote Similarity	0.683	NPC15406
Remote Similarity	0.6822	NPC274640
Remote Similarity	0.6822	NPC33902
Remote Similarity	0.6822	NPC276674
Remote Similarity	0.682	NPC39370
Remote Similarity	0.6816	NPC469440
Remote Similarity	0.6813	NPC235076
Remote Similarity	0.6812	NPC227824
Remote Similarity	0.6808	NPC473186
Remote Similarity	0.6806	NPC470784
Remote Similarity	0.6805	NPC231342
Remote Similarity	0.6805	NPC208522
Remote Similarity	0.68	NPC96405
Remote Similarity	0.68	NPC171409
Remote Similarity	0.6792	NPC79293
Remote Similarity	0.6792	NPC78284
Remote Similarity	0.6792	NPC279401
Remote Similarity	0.6789	NPC118832
Remote Similarity	0.6789	NPC36229
Remote Similarity	0.6789	NPC476581
Remote Similarity	0.6789	NPC165349
Remote Similarity	0.6789	NPC274291
Remote Similarity	0.6789	NPC264166
Remote Similarity	0.6789	NPC47059
Remote Similarity	0.6789	NPC16452
Remote Similarity	0.6789	NPC329708
Remote Similarity	0.6787	NPC5145
Remote Similarity	0.6787	NPC188420
Remote Similarity	0.6786	NPC470799
Remote Similarity	0.6786	NPC478012
Remote Similarity	0.6786	NPC288349
Remote Similarity	0.6786	NPC469928
Remote Similarity	0.6786	NPC8022
Remote Similarity	0.6786	NPC478011
Remote Similarity	0.6786	NPC183407

Drug Structure

NPD6773 OpenBabel08211710072D 42 49 0 0 1 0 0 0 0 0999 V2000 -0.7208 -3.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 1.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8887 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 2.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 0.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 -1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 -0.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 -1.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -2.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 0.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2332 -0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7224 0.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 2.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -0.4161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7205 1.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 2.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 1.2485 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2396 -2.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8323 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 2.3613 -2.5335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -3.4326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7587 -1.9113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2332 1.0895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.2485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 3.3291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3498 2.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 -3.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -4.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4771 -3.5249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 -2.0036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 1.9294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 3.8767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 -1.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 6 2 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 14 21 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 22 2 0 0 0 0 18 31 1 0 0 0 0 19 23 2 0 0 0 0 19 33 1 0 0 0 0 20 27 1 6 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 31 1 0 0 0 0 23 35 1 0 0 0 0 24 26 1 0 0 0 0 24 35 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 1 0 0 0 27 34 1 6 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 29 38 1 0 0 0 0 30 39 1 0 0 0 0 31 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000053
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44246743
ChEBI
CAS Number

Drug Properties

Molecular Weight	471.23
ALogP	-1.8394
MLogP	3.55
XLogP	2.337
HDA	6
HBD	6
Rotatable Bonds	7
TPSA	130.62
RO5 Violation	1