NPASS drugs

Drug Information

Drug ID:	NPD7922
Drug Name:	SL-052
Molecular Formula:	C35H32N2O7
Canonical SMILES:	COC1=CC(=O)c2c3c1c1C(=CC(=O)c4c1c1c3c(c(c2O)OC)C(C(=O)C)C(=Cc1c1c4NC2CCCCC2N1)C)OC
Standard InCHI:	InChI=1S/C35H32N2O7/c1-13-10-15-23-28-24(33-32(15)36-16-8-6-7-9-17(16)37-33)18(39)11-20(42-3)26(28)27-21(43-4)12-19(40)25-30(27)29(23)31(22(13)14(2)38)35(44-5)34(25)41/h10-12,16-17,22,36-37,41H,6-9H2,1-5H3
Standard InCHIKey:	BSDCXVHKKRVTFB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7922

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	333
0.1-0.2	1550
0.2-0.3	4724
0.3-0.4	8201
0.4-0.5	5848
0.5-0.6	8614
0.6-0.7	1546
0.7-0.8	74
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	0.7919	NPC298449
Intermediate Similarity	0.7887	NPC17677
Intermediate Similarity	0.786	NPC471489
Intermediate Similarity	0.7652	NPC285254
Intermediate Similarity	0.7602	NPC222561
Intermediate Similarity	0.7568	NPC207873
Intermediate Similarity	0.7568	NPC100573
Intermediate Similarity	0.7512	NPC320088
Intermediate Similarity	0.75	NPC244191
Intermediate Similarity	0.7489	NPC90185
Intermediate Similarity	0.7444	NPC308943
Intermediate Similarity	0.7403	NPC7560
Intermediate Similarity	0.7378	NPC46990
Intermediate Similarity	0.7373	NPC78284
Intermediate Similarity	0.7345	NPC25961
Intermediate Similarity	0.7336	NPC276674
Intermediate Similarity	0.7336	NPC33902
Intermediate Similarity	0.7322	NPC154922
Intermediate Similarity	0.7318	NPC193906
Intermediate Similarity	0.7318	NPC23080
Intermediate Similarity	0.7313	NPC295479
Intermediate Similarity	0.7313	NPC220241
Intermediate Similarity	0.7277	NPC156728
Intermediate Similarity	0.7277	NPC244606
Intermediate Similarity	0.7269	NPC474366
Intermediate Similarity	0.7251	NPC477020
Intermediate Similarity	0.7251	NPC192135
Intermediate Similarity	0.7251	NPC66341
Intermediate Similarity	0.7246	NPC13249
Intermediate Similarity	0.7238	NPC69712
Intermediate Similarity	0.7238	NPC477562
Intermediate Similarity	0.7238	NPC26240
Intermediate Similarity	0.7233	NPC132385
Intermediate Similarity	0.723	NPC190461
Intermediate Similarity	0.7217	NPC55470
Intermediate Similarity	0.7207	NPC212163
Intermediate Similarity	0.7198	NPC134702
Intermediate Similarity	0.7195	NPC279665
Intermediate Similarity	0.7179	NPC118189
Intermediate Similarity	0.7179	NPC76478
Intermediate Similarity	0.7174	NPC114468
Intermediate Similarity	0.7172	NPC113455
Intermediate Similarity	0.7154	NPC120239
Intermediate Similarity	0.7143	NPC148391
Intermediate Similarity	0.7143	NPC2905
Intermediate Similarity	0.7143	NPC295676
Intermediate Similarity	0.7137	NPC160113
Intermediate Similarity	0.7137	NPC476220
Intermediate Similarity	0.7124	NPC182853
Intermediate Similarity	0.7078	NPC474904
Intermediate Similarity	0.7069	NPC176113
Intermediate Similarity	0.7061	NPC212123
Intermediate Similarity	0.7051	NPC82056
Intermediate Similarity	0.7048	NPC313112
Intermediate Similarity	0.7048	NPC301292
Intermediate Similarity	0.7037	NPC474507
Intermediate Similarity	0.7032	NPC329790
Intermediate Similarity	0.7025	NPC185031
Intermediate Similarity	0.7023	NPC173416
Intermediate Similarity	0.7023	NPC148709
Intermediate Similarity	0.7023	NPC476577
Intermediate Similarity	0.702	NPC304837
Intermediate Similarity	0.702	NPC476258
Intermediate Similarity	0.7018	NPC135772
Intermediate Similarity	0.7014	NPC81247
Intermediate Similarity	0.7014	NPC476573
Intermediate Similarity	0.7014	NPC35627
Intermediate Similarity	0.7012	NPC211215
Intermediate Similarity	0.7009	NPC285941
Intermediate Similarity	0.7005	NPC476574
Intermediate Similarity	0.7005	NPC477561
Intermediate Similarity	0.7005	NPC155442
Intermediate Similarity	0.7005	NPC312918
Intermediate Similarity	0.7	NPC312531
Remote Similarity	0.6983	NPC91234
Remote Similarity	0.6981	NPC12053
Remote Similarity	0.6981	NPC81218
Remote Similarity	0.6981	NPC145832
Remote Similarity	0.6981	NPC205421
Remote Similarity	0.6981	NPC474931
Remote Similarity	0.6981	NPC117188
Remote Similarity	0.6981	NPC306555
Remote Similarity	0.6981	NPC158376
Remote Similarity	0.6976	NPC208522
Remote Similarity	0.6967	NPC96603
Remote Similarity	0.6967	NPC78222
Remote Similarity	0.6967	NPC253043
Remote Similarity	0.6967	NPC212794
Remote Similarity	0.6967	NPC306843
Remote Similarity	0.6967	NPC136508
Remote Similarity	0.6967	NPC477563
Remote Similarity	0.6967	NPC196447
Remote Similarity	0.6967	NPC13504
Remote Similarity	0.6966	NPC38964
Remote Similarity	0.6955	NPC477998
Remote Similarity	0.6953	NPC30749
Remote Similarity	0.6947	NPC25897
Remote Similarity	0.694	NPC218303
Remote Similarity	0.6926	NPC121510
Remote Similarity	0.6926	NPC85661
Remote Similarity	0.6926	NPC171882
Remote Similarity	0.6919	NPC324144
Remote Similarity	0.6911	NPC151171
Remote Similarity	0.691	NPC305542
Remote Similarity	0.691	NPC116178
Remote Similarity	0.69	NPC133156
Remote Similarity	0.6892	NPC270515
Remote Similarity	0.6886	NPC288759
Remote Similarity	0.6883	NPC46679
Remote Similarity	0.688	NPC217903
Remote Similarity	0.688	NPC268223
Remote Similarity	0.6875	NPC469816
Remote Similarity	0.6875	NPC469815
Remote Similarity	0.687	NPC126211
Remote Similarity	0.6867	NPC15406
Remote Similarity	0.6862	NPC251071
Remote Similarity	0.6849	NPC298339
Remote Similarity	0.6848	NPC89549
Remote Similarity	0.6847	NPC186546
Remote Similarity	0.6847	NPC476576
Remote Similarity	0.6846	NPC476436
Remote Similarity	0.6842	NPC316164
Remote Similarity	0.684	NPC478075
Remote Similarity	0.684	NPC157958
Remote Similarity	0.684	NPC1229
Remote Similarity	0.6838	NPC302807
Remote Similarity	0.683	NPC478093
Remote Similarity	0.6822	NPC240684
Remote Similarity	0.682	NPC128476
Remote Similarity	0.682	NPC329480
Remote Similarity	0.6812	NPC15987
Remote Similarity	0.6809	NPC321166
Remote Similarity	0.6806	NPC239775
Remote Similarity	0.6802	NPC57036
Remote Similarity	0.68	NPC473589
Remote Similarity	0.68	NPC256124
Remote Similarity	0.68	NPC30182
Remote Similarity	0.68	NPC478092
Remote Similarity	0.68	NPC478091
Remote Similarity	0.6798	NPC471031
Remote Similarity	0.6798	NPC469689
Remote Similarity	0.6786	NPC114039
Remote Similarity	0.6786	NPC206109
Remote Similarity	0.6783	NPC191489
Remote Similarity	0.678	NPC290227
Remote Similarity	0.6776	NPC476429
Remote Similarity	0.6773	NPC257269
Remote Similarity	0.6773	NPC179704
Remote Similarity	0.677	NPC125924
Remote Similarity	0.677	NPC162653
Remote Similarity	0.6767	NPC198160
Remote Similarity	0.6765	NPC313582
Remote Similarity	0.6762	NPC24019
Remote Similarity	0.6761	NPC141574
Remote Similarity	0.6759	NPC118274
Remote Similarity	0.6759	NPC109925
Remote Similarity	0.6759	NPC168753
Remote Similarity	0.6758	NPC320223
Remote Similarity	0.6758	NPC114364
Remote Similarity	0.6754	NPC5374
Remote Similarity	0.6754	NPC317727
Remote Similarity	0.6754	NPC241263
Remote Similarity	0.6753	NPC38961
Remote Similarity	0.6752	NPC269449
Remote Similarity	0.6745	NPC27410
Remote Similarity	0.6745	NPC166014
Remote Similarity	0.6744	NPC204947
Remote Similarity	0.6743	NPC128560
Remote Similarity	0.6743	NPC477558
Remote Similarity	0.6743	NPC229166
Remote Similarity	0.6743	NPC199465
Remote Similarity	0.6742	NPC323858
Remote Similarity	0.6742	NPC249405
Remote Similarity	0.6741	NPC11296
Remote Similarity	0.6741	NPC82457
Remote Similarity	0.6741	NPC175890
Remote Similarity	0.6741	NPC274661
Remote Similarity	0.6741	NPC48490
Remote Similarity	0.674	NPC281629
Remote Similarity	0.6739	NPC97086
Remote Similarity	0.6736	NPC231924
Remote Similarity	0.6736	NPC256422
Remote Similarity	0.6736	NPC19175
Remote Similarity	0.6729	NPC318081
Remote Similarity	0.6728	NPC108434
Remote Similarity	0.6728	NPC475215
Remote Similarity	0.6727	NPC40496
Remote Similarity	0.6727	NPC119068
Remote Similarity	0.6726	NPC162694
Remote Similarity	0.6726	NPC124626
Remote Similarity	0.6724	NPC314946
Remote Similarity	0.6724	NPC261388
Remote Similarity	0.6721	NPC315914
Remote Similarity	0.6714	NPC60186
Remote Similarity	0.6712	NPC287588
Remote Similarity	0.6711	NPC191132
Remote Similarity	0.6711	NPC60295
Remote Similarity	0.6711	NPC71124
Remote Similarity	0.6711	NPC475754
Remote Similarity	0.6697	NPC230276

Drug Structure

NPD7922 OpenBabel08211712032D 47 54 0 0 1 0 0 0 0 0999 V2000 -2.1063 1.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 2.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 -5.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 -3.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 1.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3816 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3972 -2.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 -0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5823 -2.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4948 -4.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 -1.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 2.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7361 -1.3262 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.7518 -2.2762 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3086 -3.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -1.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 -3.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 -2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.2628 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4362 -1.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 -2.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 -0.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 -2.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 -2.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 -2.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 -0.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2122 -1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5898 -0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0906 -1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1063 -2.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9055 -0.8648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9369 -2.7648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 2.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0761 -4.1874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 -0.7449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 0.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 -4.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 -3.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 0.9516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8898 0.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9526 -3.7189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 -0.1933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 11 20 2 0 0 0 0 12 19 1 0 0 0 0 12 21 2 0 0 0 0 13 22 1 0 0 0 0 14 22 1 0 0 0 0 14 38 2 0 0 0 0 15 23 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 24 1 0 0 0 0 18 39 2 0 0 0 0 19 25 1 0 0 0 0 19 40 2 0 0 0 0 20 26 1 0 0 0 0 20 42 1 0 0 0 0 21 27 1 0 0 0 0 21 43 1 0 0 0 0 22 31 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 28 2 0 0 0 0 24 33 1 0 0 0 0 25 30 2 0 0 0 0 25 34 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 35 1 0 0 0 0 32 33 2 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 35 2 0 0 0 0 34 41 1 0 0 0 0 35 44 1 0 0 0 0 36 45 1 0 0 0 0 37 46 1 0 0 0 0 41 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002929
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	592.22
ALogP	-2.8927
MLogP	4.32
XLogP	1.496
HDA	7
HBD	3
Rotatable Bonds	10
TPSA	123.19
RO5 Violation	0