NPASS drugs

Drug Information

Drug ID:	NPD7823
Drug Name:
Molecular Formula:	C33H45N5O3
Canonical SMILES:	COc1ccccc1CN(C(=O)C)C[C@@H](Cc1c[nH]c2c1cccc2)N=C(CN1CCC(CC1)N1CCCCC1)O
Standard InCHI:	InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-4-7-13-32(26)41-2)23-28(20-27-21-34-31-12-6-5-11-30(27)31)35-33(40)24-36-18-14-29(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,28-29,34H,3,8-9,14-20,22-24H2,1-2H3,(H,35,40)/t28-/m1/s1
Standard InCHIKey:	CVXJAPZTZWLRBP-MUUNZHRXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7823

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	371
0.1-0.2	2283
0.2-0.3	10057
0.3-0.4	5830
0.4-0.5	8371
0.5-0.6	2199
0.6-0.7	1221
0.7-0.8	540
0.8-0.85	18
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	0.8326	NPC314954
Intermediate Similarity	0.8267	NPC19872
Intermediate Similarity	0.8261	NPC167860
Intermediate Similarity	0.8261	NPC123976
Intermediate Similarity	0.8208	NPC213530
Intermediate Similarity	0.8208	NPC193267
Intermediate Similarity	0.8195	NPC285558
Intermediate Similarity	0.815	NPC307963
Intermediate Similarity	0.8148	NPC319232
Intermediate Similarity	0.8148	NPC24370
Intermediate Similarity	0.8077	NPC287208
Intermediate Similarity	0.805	NPC92111
Intermediate Similarity	0.8049	NPC232727
Intermediate Similarity	0.8038	NPC174672
Intermediate Similarity	0.8037	NPC326363
Intermediate Similarity	0.8028	NPC305984
Intermediate Similarity	0.8	NPC76748
Intermediate Similarity	0.8	NPC176538
Intermediate Similarity	0.798	NPC13880
Intermediate Similarity	0.7972	NPC469592
Intermediate Similarity	0.7972	NPC471080
Intermediate Similarity	0.7971	NPC476138
Intermediate Similarity	0.7971	NPC245816
Intermediate Similarity	0.7964	NPC469554
Intermediate Similarity	0.7964	NPC101543
Intermediate Similarity	0.7963	NPC310118
Intermediate Similarity	0.795	NPC296527
Intermediate Similarity	0.794	NPC94752
Intermediate Similarity	0.7937	NPC295228
Intermediate Similarity	0.7928	NPC323752
Intermediate Similarity	0.7921	NPC324149
Intermediate Similarity	0.7913	NPC121772
Intermediate Similarity	0.7907	NPC303658
Intermediate Similarity	0.7905	NPC475910
Intermediate Similarity	0.7897	NPC170114
Intermediate Similarity	0.7897	NPC152768
Intermediate Similarity	0.7897	NPC148183
Intermediate Similarity	0.7892	NPC251090
Intermediate Similarity	0.7892	NPC325976
Intermediate Similarity	0.7867	NPC174758
Intermediate Similarity	0.7854	NPC267928
Intermediate Similarity	0.785	NPC470549
Intermediate Similarity	0.7847	NPC264166
Intermediate Similarity	0.7847	NPC274291
Intermediate Similarity	0.7847	NPC475070
Intermediate Similarity	0.7847	NPC47059
Intermediate Similarity	0.7847	NPC118832
Intermediate Similarity	0.7847	NPC165349
Intermediate Similarity	0.7847	NPC470500
Intermediate Similarity	0.7847	NPC329708
Intermediate Similarity	0.7844	NPC280272
Intermediate Similarity	0.784	NPC26679
Intermediate Similarity	0.783	NPC11464
Intermediate Similarity	0.7826	NPC329747
Intermediate Similarity	0.7826	NPC329793
Intermediate Similarity	0.7824	NPC469594
Intermediate Similarity	0.782	NPC82548
Intermediate Similarity	0.7816	NPC239954
Intermediate Similarity	0.7804	NPC476287
Intermediate Similarity	0.7804	NPC266931
Intermediate Similarity	0.7798	NPC60621
Intermediate Similarity	0.7794	NPC198673
Intermediate Similarity	0.7793	NPC208284
Intermediate Similarity	0.7792	NPC26543
Intermediate Similarity	0.7783	NPC185782
Intermediate Similarity	0.7783	NPC110151
Intermediate Similarity	0.7768	NPC141053
Intermediate Similarity	0.7753	NPC477861
Intermediate Similarity	0.775	NPC284678
Intermediate Similarity	0.7746	NPC5145
Intermediate Similarity	0.7743	NPC184225
Intermediate Similarity	0.7743	NPC184680
Intermediate Similarity	0.7731	NPC8022
Intermediate Similarity	0.7731	NPC183407
Intermediate Similarity	0.7731	NPC470799
Intermediate Similarity	0.7729	NPC265576
Intermediate Similarity	0.7729	NPC168911
Intermediate Similarity	0.7721	NPC478074
Intermediate Similarity	0.7714	NPC475774
Intermediate Similarity	0.7709	NPC470784
Intermediate Similarity	0.7709	NPC470785
Intermediate Similarity	0.7703	NPC6215
Intermediate Similarity	0.77	NPC469589
Intermediate Similarity	0.7699	NPC477549
Intermediate Similarity	0.7696	NPC304926
Intermediate Similarity	0.7696	NPC476041
Intermediate Similarity	0.7671	NPC323969
Intermediate Similarity	0.7668	NPC471762
Intermediate Similarity	0.7664	NPC471304
Intermediate Similarity	0.7659	NPC99666
Intermediate Similarity	0.7656	NPC249040
Intermediate Similarity	0.765	NPC274982
Intermediate Similarity	0.7642	NPC472111
Intermediate Similarity	0.763	NPC223427
Intermediate Similarity	0.7623	NPC157931
Intermediate Similarity	0.7623	NPC257851
Intermediate Similarity	0.7621	NPC106937
Intermediate Similarity	0.7617	NPC476116
Intermediate Similarity	0.7611	NPC180504
Intermediate Similarity	0.7609	NPC478081
Intermediate Similarity	0.7604	NPC478157
Intermediate Similarity	0.7598	NPC213629
Intermediate Similarity	0.7596	NPC70956
Intermediate Similarity	0.7596	NPC243834
Intermediate Similarity	0.7594	NPC476581
Intermediate Similarity	0.7594	NPC16452
Intermediate Similarity	0.7594	NPC36229
Intermediate Similarity	0.7591	NPC472099
Intermediate Similarity	0.7589	NPC194740
Intermediate Similarity	0.7589	NPC66777
Intermediate Similarity	0.7589	NPC311906
Intermediate Similarity	0.7586	NPC171171
Intermediate Similarity	0.7571	NPC315957
Intermediate Similarity	0.757	NPC476465
Intermediate Similarity	0.7568	NPC122436
Intermediate Similarity	0.7565	NPC477066
Intermediate Similarity	0.7562	NPC478010
Intermediate Similarity	0.756	NPC212213
Intermediate Similarity	0.756	NPC473640
Intermediate Similarity	0.7559	NPC475288
Intermediate Similarity	0.7555	NPC41679
Intermediate Similarity	0.7555	NPC101350
Intermediate Similarity	0.7554	NPC471891
Intermediate Similarity	0.7547	NPC200836
Intermediate Similarity	0.7537	NPC314002
Intermediate Similarity	0.7536	NPC475506
Intermediate Similarity	0.7535	NPC478158
Intermediate Similarity	0.7534	NPC21638
Intermediate Similarity	0.7532	NPC478082
Intermediate Similarity	0.7532	NPC477067
Intermediate Similarity	0.7525	NPC48938
Intermediate Similarity	0.7524	NPC476167
Intermediate Similarity	0.7522	NPC476451
Intermediate Similarity	0.7522	NPC260434
Intermediate Similarity	0.7512	NPC296482
Intermediate Similarity	0.7512	NPC94157
Intermediate Similarity	0.7512	NPC316981
Intermediate Similarity	0.7512	NPC202768
Intermediate Similarity	0.7512	NPC202605
Intermediate Similarity	0.7512	NPC53069
Intermediate Similarity	0.7512	NPC77555
Intermediate Similarity	0.7512	NPC112206
Intermediate Similarity	0.7511	NPC235685
Intermediate Similarity	0.7511	NPC128115
Intermediate Similarity	0.75	NPC96321
Intermediate Similarity	0.75	NPC155143
Intermediate Similarity	0.75	NPC473041
Intermediate Similarity	0.75	NPC281049
Intermediate Similarity	0.749	NPC478006
Intermediate Similarity	0.7489	NPC288349
Intermediate Similarity	0.7489	NPC196718
Intermediate Similarity	0.7489	NPC81175
Intermediate Similarity	0.7488	NPC84478
Intermediate Similarity	0.7488	NPC204717
Intermediate Similarity	0.7488	NPC228835
Intermediate Similarity	0.7487	NPC311276
Intermediate Similarity	0.7479	NPC53534
Intermediate Similarity	0.7477	NPC473317
Intermediate Similarity	0.7476	NPC192315
Intermediate Similarity	0.7476	NPC72211
Intermediate Similarity	0.7475	NPC161887
Intermediate Similarity	0.7468	NPC81939
Intermediate Similarity	0.7468	NPC314882
Intermediate Similarity	0.7467	NPC124920
Intermediate Similarity	0.7467	NPC261251
Intermediate Similarity	0.7467	NPC473185
Intermediate Similarity	0.7467	NPC118559
Intermediate Similarity	0.7467	NPC304307
Intermediate Similarity	0.7467	NPC34580
Intermediate Similarity	0.7464	NPC242209
Intermediate Similarity	0.7463	NPC42979
Intermediate Similarity	0.7463	NPC46580
Intermediate Similarity	0.7461	NPC26850
Intermediate Similarity	0.7457	NPC473540
Intermediate Similarity	0.7455	NPC125597
Intermediate Similarity	0.7454	NPC162860
Intermediate Similarity	0.7453	NPC31930
Intermediate Similarity	0.7452	NPC84853
Intermediate Similarity	0.7451	NPC15102
Intermediate Similarity	0.745	NPC224764
Intermediate Similarity	0.7449	NPC315467
Intermediate Similarity	0.7442	NPC54420
Intermediate Similarity	0.7441	NPC100321
Intermediate Similarity	0.7441	NPC476578
Intermediate Similarity	0.7441	NPC476582
Intermediate Similarity	0.7441	NPC4071
Intermediate Similarity	0.7438	NPC220765
Intermediate Similarity	0.7438	NPC176127
Intermediate Similarity	0.7436	NPC124542
Intermediate Similarity	0.7436	NPC475666
Intermediate Similarity	0.7436	NPC177404
Intermediate Similarity	0.7436	NPC471177
Intermediate Similarity	0.7436	NPC59779
Intermediate Similarity	0.7435	NPC28945
Intermediate Similarity	0.7434	NPC253580
Intermediate Similarity	0.7434	NPC100547
Intermediate Similarity	0.7432	NPC132642
Intermediate Similarity	0.7431	NPC75634
Intermediate Similarity	0.7431	NPC264176
Intermediate Similarity	0.7426	NPC153400

Drug Structure

NPD7823 OpenBabel08211712032D 43 47 0 0 1 0 0 0 0 0999 V2000 -2.9641 -4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 -1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -8.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 -4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -7.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -9.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -7.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -3.0388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -7.0388 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5388 0.0000 C 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 -0.3660 -4.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -3.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -4.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 -1.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 41 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 26 2 0 0 0 0 11 30 2 0 0 0 0 12 31 2 0 0 0 0 13 32 2 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 37 1 0 0 0 0 17 37 1 0 0 0 0 18 36 1 0 0 0 0 19 36 1 0 0 0 0 20 27 1 0 0 0 0 21 27 2 0 0 0 0 21 34 1 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 23 28 1 0 0 0 0 23 38 1 0 0 0 0 24 33 1 0 0 0 0 24 36 1 0 0 0 0 25 38 1 0 0 0 0 25 39 2 0 0 0 0 26 32 1 0 0 0 0 27 30 1 0 0 0 0 28 20 1 1 0 0 0 28 35 1 0 0 0 0 29 37 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 0 0 0 0 32 41 1 0 0 0 0 33 35 2 3 0 0 0 33 40 1 0 0 0 0 34 42 1 0 0 0 0 40 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007060
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3086681
ChEBI
CAS Number

Drug Properties

Molecular Weight	559.35
ALogP	-2.875
MLogP	4.21
XLogP	4.987
HDA	7
HBD	2
Rotatable Bonds	15
TPSA	84.4
RO5 Violation	1