NPASS drugs

Drug Information

Drug ID:	NPD7169
Drug Name:	SoRI-9409
Molecular Formula:	C29H27ClN2O3
Canonical SMILES:	Clc1ccc(cc1)c1cnc2c(c1)C[C@@]1([C@@]34[C@H]2Oc2c4c(C[C@H]1N(CC3)CC1CC1)ccc2O)O
Standard InCHI:	InChI=1S/C29H27ClN2O3/c30-21-6-3-17(4-7-21)20-11-19-13-29(34)23-12-18-5-8-22(33)26-24(18)28(29,27(35-26)25(19)31-14-20)9-10-32(23)15-16-1-2-16/h3-8,11,14,16,23,27,33-34H,1-2,9-10,12-13,15H2/t23-,27+,28+,29-/m1/s1
Standard InCHIKey:	WRVDUHKCIPYGNZ-FQYQUSJJSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7169

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	558
0.1-0.2	2090
0.2-0.3	7932
0.3-0.4	5664
0.4-0.5	10113
0.5-0.6	3478
0.6-0.7	968
0.7-0.8	82
0.8-0.85	5
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	0.8186	NPC96584
Intermediate Similarity	0.8186	NPC255800
Intermediate Similarity	0.8112	NPC122463
Intermediate Similarity	0.8101	NPC201508
Intermediate Similarity	0.8017	NPC476997
Intermediate Similarity	0.7983	NPC476996
Intermediate Similarity	0.7983	NPC476998
Intermediate Similarity	0.7941	NPC476994
Intermediate Similarity	0.7714	NPC476995
Intermediate Similarity	0.7712	NPC473822
Intermediate Similarity	0.765	NPC202605
Intermediate Similarity	0.765	NPC251160
Intermediate Similarity	0.765	NPC112206
Intermediate Similarity	0.7564	NPC290689
Intermediate Similarity	0.751	NPC118121
Intermediate Similarity	0.749	NPC204446
Intermediate Similarity	0.7439	NPC476999
Intermediate Similarity	0.7427	NPC174049
Intermediate Similarity	0.7398	NPC469792
Intermediate Similarity	0.7371	NPC31930
Intermediate Similarity	0.7362	NPC474595
Intermediate Similarity	0.7352	NPC15406
Intermediate Similarity	0.735	NPC36229
Intermediate Similarity	0.735	NPC16452
Intermediate Similarity	0.735	NPC476581
Intermediate Similarity	0.7341	NPC217554
Intermediate Similarity	0.7323	NPC284141
Intermediate Similarity	0.7322	NPC474594
Intermediate Similarity	0.732	NPC295228
Intermediate Similarity	0.7284	NPC476578
Intermediate Similarity	0.7284	NPC4071
Intermediate Similarity	0.7284	NPC476582
Intermediate Similarity	0.728	NPC296482
Intermediate Similarity	0.728	NPC202768
Intermediate Similarity	0.728	NPC53069
Intermediate Similarity	0.7277	NPC264166
Intermediate Similarity	0.7277	NPC274291
Intermediate Similarity	0.7277	NPC47059
Intermediate Similarity	0.7277	NPC118832
Intermediate Similarity	0.7277	NPC329708
Intermediate Similarity	0.7277	NPC165349
Intermediate Similarity	0.7273	NPC23614
Intermediate Similarity	0.7273	NPC210296
Intermediate Similarity	0.7273	NPC100079
Intermediate Similarity	0.7262	NPC11408
Intermediate Similarity	0.725	NPC271215
Intermediate Similarity	0.725	NPC149471
Intermediate Similarity	0.7249	NPC133140
Intermediate Similarity	0.7249	NPC195268
Intermediate Similarity	0.7248	NPC77878
Intermediate Similarity	0.7248	NPC183537
Intermediate Similarity	0.7229	NPC473053
Intermediate Similarity	0.722	NPC235076
Intermediate Similarity	0.7215	NPC313189
Intermediate Similarity	0.7208	NPC171409
Intermediate Similarity	0.7208	NPC96405
Intermediate Similarity	0.7202	NPC173080
Intermediate Similarity	0.7197	NPC188420
Intermediate Similarity	0.7179	NPC477019
Intermediate Similarity	0.7172	NPC46451
Intermediate Similarity	0.7172	NPC148409
Intermediate Similarity	0.7154	NPC280272
Intermediate Similarity	0.7143	NPC135549
Intermediate Similarity	0.7137	NPC203168
Intermediate Similarity	0.7137	NPC200888
Intermediate Similarity	0.7125	NPC219664
Intermediate Similarity	0.712	NPC24019
Intermediate Similarity	0.7107	NPC266931
Intermediate Similarity	0.7106	NPC234197
Intermediate Similarity	0.7087	NPC473183
Intermediate Similarity	0.7083	NPC129897
Intermediate Similarity	0.7075	NPC90875
Intermediate Similarity	0.7075	NPC277351
Intermediate Similarity	0.7063	NPC233334
Intermediate Similarity	0.7059	NPC164374
Intermediate Similarity	0.7059	NPC137929
Intermediate Similarity	0.7054	NPC124313
Intermediate Similarity	0.7051	NPC224928
Intermediate Similarity	0.7047	NPC108342
Intermediate Similarity	0.7042	NPC470931
Intermediate Similarity	0.7029	NPC472111
Intermediate Similarity	0.702	NPC182907
Intermediate Similarity	0.702	NPC189903
Intermediate Similarity	0.7017	NPC469440
Intermediate Similarity	0.7016	NPC210434
Intermediate Similarity	0.7008	NPC473184
Intermediate Similarity	0.7	NPC214980
Remote Similarity	0.6996	NPC116701
Remote Similarity	0.6996	NPC289786
Remote Similarity	0.6992	NPC166722
Remote Similarity	0.6984	NPC278525
Remote Similarity	0.6978	NPC132385
Remote Similarity	0.6977	NPC207283
Remote Similarity	0.6977	NPC84164
Remote Similarity	0.6969	NPC473182
Remote Similarity	0.6969	NPC9482
Remote Similarity	0.6958	NPC304183
Remote Similarity	0.6913	NPC302449
Remote Similarity	0.691	NPC469390
Remote Similarity	0.6906	NPC478045
Remote Similarity	0.6902	NPC22481
Remote Similarity	0.6894	NPC85381
Remote Similarity	0.6877	NPC328928
Remote Similarity	0.6873	NPC81175
Remote Similarity	0.687	NPC305847
Remote Similarity	0.6857	NPC316981
Remote Similarity	0.6851	NPC478093
Remote Similarity	0.6835	NPC234318
Remote Similarity	0.6833	NPC66815
Remote Similarity	0.6829	NPC162530
Remote Similarity	0.6822	NPC30182
Remote Similarity	0.6822	NPC478091
Remote Similarity	0.6822	NPC473589
Remote Similarity	0.6822	NPC478092
Remote Similarity	0.6815	NPC314552
Remote Similarity	0.6809	NPC280964
Remote Similarity	0.6809	NPC327769
Remote Similarity	0.6809	NPC141915
Remote Similarity	0.6809	NPC318805
Remote Similarity	0.6809	NPC114335
Remote Similarity	0.6809	NPC41122
Remote Similarity	0.6808	NPC99891
Remote Similarity	0.6805	NPC475774
Remote Similarity	0.6803	NPC469589
Remote Similarity	0.6794	NPC208522
Remote Similarity	0.6792	NPC56271
Remote Similarity	0.678	NPC270515
Remote Similarity	0.678	NPC78284
Remote Similarity	0.6774	NPC8022
Remote Similarity	0.6774	NPC470799
Remote Similarity	0.6772	NPC473185
Remote Similarity	0.6758	NPC475596
Remote Similarity	0.6758	NPC316841
Remote Similarity	0.6758	NPC475303
Remote Similarity	0.6754	NPC13603
Remote Similarity	0.6754	NPC318068
Remote Similarity	0.675	NPC11017
Remote Similarity	0.6748	NPC208284
Remote Similarity	0.6747	NPC473513
Remote Similarity	0.6745	NPC252251
Remote Similarity	0.6744	NPC475406
Remote Similarity	0.6743	NPC119134
Remote Similarity	0.6742	NPC471891
Remote Similarity	0.6733	NPC132642
Remote Similarity	0.6732	NPC469554
Remote Similarity	0.6732	NPC30456
Remote Similarity	0.673	NPC472434
Remote Similarity	0.6723	NPC3715
Remote Similarity	0.6723	NPC275680
Remote Similarity	0.6723	NPC22115
Remote Similarity	0.6721	NPC26679
Remote Similarity	0.672	NPC469594
Remote Similarity	0.6718	NPC327904
Remote Similarity	0.6718	NPC38959
Remote Similarity	0.6716	NPC53255
Remote Similarity	0.6716	NPC475301
Remote Similarity	0.6716	NPC326930
Remote Similarity	0.6716	NPC85879
Remote Similarity	0.6707	NPC477110
Remote Similarity	0.6707	NPC11464
Remote Similarity	0.6704	NPC284685
Remote Similarity	0.6694	NPC236668
Remote Similarity	0.6693	NPC477531
Remote Similarity	0.6693	NPC475253
Remote Similarity	0.6693	NPC300114
Remote Similarity	0.6681	NPC320088
Remote Similarity	0.6679	NPC191489
Remote Similarity	0.6679	NPC227824
Remote Similarity	0.6667	NPC33902
Remote Similarity	0.6667	NPC146976
Remote Similarity	0.6667	NPC302807
Remote Similarity	0.6667	NPC276674
Remote Similarity	0.6667	NPC54066
Remote Similarity	0.6667	NPC156576
Remote Similarity	0.6667	NPC61350
Remote Similarity	0.6654	NPC209174
Remote Similarity	0.6653	NPC151470
Remote Similarity	0.6653	NPC48353
Remote Similarity	0.6653	NPC64576
Remote Similarity	0.6653	NPC254045
Remote Similarity	0.6653	NPC201055
Remote Similarity	0.6652	NPC286119
Remote Similarity	0.6652	NPC124657
Remote Similarity	0.6642	NPC107123
Remote Similarity	0.6641	NPC122968
Remote Similarity	0.6641	NPC477787
Remote Similarity	0.6641	NPC475600
Remote Similarity	0.6641	NPC329631
Remote Similarity	0.6641	NPC87152
Remote Similarity	0.6641	NPC475631
Remote Similarity	0.6641	NPC328186
Remote Similarity	0.6641	NPC228377
Remote Similarity	0.6641	NPC476110
Remote Similarity	0.6641	NPC6215
Remote Similarity	0.664	NPC470020
Remote Similarity	0.6639	NPC287437
Remote Similarity	0.6639	NPC79293
Remote Similarity	0.6639	NPC279401
Remote Similarity	0.6638	NPC302245
Remote Similarity	0.6638	NPC95426

Drug Structure

NPD7169 OpenBabel08211711362D 37 44 0 0 1 0 0 0 0 0999 V2000 -0.7246 -3.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4365 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2055 -0.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4366 -1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 2.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 -0.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 -1.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -2.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 -0.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 0.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4494 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2055 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 2.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -0.4184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7243 1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 1.2552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.8368 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 5.9744 -1.7757 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 1.2552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -1.2552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 3.3469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3516 2.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 3.8975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8128 -1.0356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 17 2 0 0 0 0 4 7 2 0 0 0 0 4 17 1 0 0 0 0 5 8 2 0 0 0 0 5 18 1 0 0 0 0 6 21 2 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 32 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 14 20 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 17 20 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 21 30 1 0 0 0 0 22 26 2 0 0 0 0 22 33 1 0 0 0 0 23 29 1 6 0 0 0 23 32 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 26 35 1 0 0 0 0 27 28 1 1 0 0 0 27 35 1 0 0 0 0 28 29 1 1 0 0 0 29 34 1 6 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014091
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	486.17
ALogP	-0.2052
MLogP	3.99
XLogP	4.205
HDA	3
HBD	2
Rotatable Bonds	6
TPSA	65.82
RO5 Violation	0