NPASS drugs

Drug Information

Drug ID:	NPD6107
Drug Name:	Valbenazine
Molecular Formula:	C24H38N2O4
Canonical SMILES:	COc1cc2c(cc1OC)CCN1[C@@H]2C[C@@H](OC(=O)[C@H](C(C)C)N)[C@@H](C1)CC(C)C
Standard InCHI:	InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1
Standard InCHIKey:	GEJDGVNQKABXKG-CFKGEZKQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6107

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	163
0.1-0.2	911
0.2-0.3	3041
0.3-0.4	9354
0.4-0.5	4030
0.5-0.6	10796
0.6-0.7	2054
0.7-0.8	463
0.8-0.85	76
0.85-0.9	2
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
High Similarity	0.8679	NPC187022
High Similarity	0.8679	NPC80129
Intermediate Similarity	0.8452	NPC128019
Intermediate Similarity	0.8452	NPC476567
Intermediate Similarity	0.8452	NPC136860
Intermediate Similarity	0.8443	NPC474708
Intermediate Similarity	0.8418	NPC7467
Intermediate Similarity	0.8383	NPC475845
Intermediate Similarity	0.8366	NPC253429
Intermediate Similarity	0.8364	NPC475393
Intermediate Similarity	0.8354	NPC51957
Intermediate Similarity	0.8354	NPC106295
Intermediate Similarity	0.8354	NPC16107
Intermediate Similarity	0.8354	NPC210437
Intermediate Similarity	0.8354	NPC476144
Intermediate Similarity	0.8323	NPC213206
Intermediate Similarity	0.8323	NPC188163
Intermediate Similarity	0.8323	NPC474324
Intermediate Similarity	0.8323	NPC474915
Intermediate Similarity	0.8323	NPC57812
Intermediate Similarity	0.8323	NPC328750
Intermediate Similarity	0.8313	NPC284183
Intermediate Similarity	0.8313	NPC4138
Intermediate Similarity	0.8313	NPC121275
Intermediate Similarity	0.8258	NPC314682
Intermediate Similarity	0.8228	NPC130926
Intermediate Similarity	0.8171	NPC146288
Intermediate Similarity	0.8171	NPC247639
Intermediate Similarity	0.8171	NPC25084
Intermediate Similarity	0.815	NPC474745
Intermediate Similarity	0.8148	NPC476579
Intermediate Similarity	0.814	NPC241704
Intermediate Similarity	0.8137	NPC60538
Intermediate Similarity	0.8137	NPC207824
Intermediate Similarity	0.8118	NPC109925
Intermediate Similarity	0.811	NPC41178
Intermediate Similarity	0.811	NPC138487
Intermediate Similarity	0.811	NPC216459
Intermediate Similarity	0.8105	NPC160692
Intermediate Similarity	0.8098	NPC210148
Intermediate Similarity	0.8098	NPC233029
Intermediate Similarity	0.8092	NPC474325
Intermediate Similarity	0.8086	NPC220858
Intermediate Similarity	0.8086	NPC192768
Intermediate Similarity	0.8086	NPC97221
Intermediate Similarity	0.8086	NPC88249
Intermediate Similarity	0.8086	NPC151895
Intermediate Similarity	0.8081	NPC304675
Intermediate Similarity	0.8075	NPC475959
Intermediate Similarity	0.8072	NPC216816
Intermediate Similarity	0.8046	NPC32154
Intermediate Similarity	0.8037	NPC76213
Intermediate Similarity	0.8037	NPC277669
Intermediate Similarity	0.8035	NPC237044
Intermediate Similarity	0.8035	NPC474470
Intermediate Similarity	0.8026	NPC160193
Intermediate Similarity	0.8023	NPC230098
Intermediate Similarity	0.8011	NPC475981
Intermediate Similarity	0.8011	NPC474746
Intermediate Similarity	0.8	NPC110416
Intermediate Similarity	0.8	NPC2413
Intermediate Similarity	0.8	NPC278799
Intermediate Similarity	0.8	NPC189266
Intermediate Similarity	0.8	NPC204828
Intermediate Similarity	0.8	NPC295691
Intermediate Similarity	0.8	NPC54379
Intermediate Similarity	0.8	NPC207757
Intermediate Similarity	0.8	NPC78733
Intermediate Similarity	0.8	NPC276588
Intermediate Similarity	0.8	NPC39701
Intermediate Similarity	0.8	NPC127674
Intermediate Similarity	0.8	NPC184026
Intermediate Similarity	0.8	NPC185838
Intermediate Similarity	0.8	NPC5238
Intermediate Similarity	0.8	NPC172765
Intermediate Similarity	0.8	NPC469817
Intermediate Similarity	0.8	NPC193949
Intermediate Similarity	0.8	NPC249797
Intermediate Similarity	0.7988	NPC148898
Intermediate Similarity	0.7975	NPC274026
Intermediate Similarity	0.7965	NPC475215
Intermediate Similarity	0.7965	NPC108434
Intermediate Similarity	0.7964	NPC477080
Intermediate Similarity	0.7963	NPC135538
Intermediate Similarity	0.7963	NPC428
Intermediate Similarity	0.7963	NPC246587
Intermediate Similarity	0.7963	NPC476571
Intermediate Similarity	0.7963	NPC147390
Intermediate Similarity	0.7963	NPC24233
Intermediate Similarity	0.7952	NPC234392
Intermediate Similarity	0.7952	NPC31311
Intermediate Similarity	0.7943	NPC475479
Intermediate Similarity	0.7943	NPC243454
Intermediate Similarity	0.7943	NPC220961
Intermediate Similarity	0.7939	NPC2295
Intermediate Similarity	0.7939	NPC477564
Intermediate Similarity	0.7937	NPC294249
Intermediate Similarity	0.7917	NPC205167
Intermediate Similarity	0.7901	NPC191376
Intermediate Similarity	0.7901	NPC321505
Intermediate Similarity	0.7901	NPC476151
Intermediate Similarity	0.7901	NPC179825
Intermediate Similarity	0.7898	NPC239584
Intermediate Similarity	0.7882	NPC231198
Intermediate Similarity	0.7879	NPC82285
Intermediate Similarity	0.7879	NPC133011
Intermediate Similarity	0.7857	NPC106786
Intermediate Similarity	0.7857	NPC59028
Intermediate Similarity	0.7857	NPC92191
Intermediate Similarity	0.7857	NPC111485
Intermediate Similarity	0.7853	NPC102760
Intermediate Similarity	0.7844	NPC126519
Intermediate Similarity	0.7844	NPC147091
Intermediate Similarity	0.7844	NPC203784
Intermediate Similarity	0.7844	NPC170503
Intermediate Similarity	0.7836	NPC250846
Intermediate Similarity	0.7836	NPC240841
Intermediate Similarity	0.7836	NPC256012
Intermediate Similarity	0.7836	NPC268503
Intermediate Similarity	0.7836	NPC42549
Intermediate Similarity	0.7836	NPC317272
Intermediate Similarity	0.7824	NPC59567
Intermediate Similarity	0.7824	NPC476569
Intermediate Similarity	0.7818	NPC476568
Intermediate Similarity	0.7816	NPC2314
Intermediate Similarity	0.7811	NPC158900
Intermediate Similarity	0.7811	NPC249274
Intermediate Similarity	0.7805	NPC103379
Intermediate Similarity	0.7805	NPC92541
Intermediate Similarity	0.7805	NPC477565
Intermediate Similarity	0.7791	NPC100566
Intermediate Similarity	0.7778	NPC247972
Intermediate Similarity	0.7778	NPC238530
Intermediate Similarity	0.7778	NPC276944
Intermediate Similarity	0.7778	NPC2770
Intermediate Similarity	0.7778	NPC39103
Intermediate Similarity	0.7778	NPC232514
Intermediate Similarity	0.7771	NPC37272
Intermediate Similarity	0.7759	NPC227060
Intermediate Similarity	0.7759	NPC317145
Intermediate Similarity	0.7759	NPC276890
Intermediate Similarity	0.7759	NPC317439
Intermediate Similarity	0.7759	NPC76682
Intermediate Similarity	0.7759	NPC115284
Intermediate Similarity	0.7759	NPC10908
Intermediate Similarity	0.7759	NPC198498
Intermediate Similarity	0.7759	NPC63646
Intermediate Similarity	0.7758	NPC223125
Intermediate Similarity	0.7746	NPC82533
Intermediate Similarity	0.7746	NPC290759
Intermediate Similarity	0.7746	NPC266176
Intermediate Similarity	0.7746	NPC158148
Intermediate Similarity	0.7746	NPC66573
Intermediate Similarity	0.7738	NPC57512
Intermediate Similarity	0.7735	NPC281581
Intermediate Similarity	0.7727	NPC222524
Intermediate Similarity	0.7727	NPC35680
Intermediate Similarity	0.7722	NPC7018
Intermediate Similarity	0.7719	NPC320104
Intermediate Similarity	0.7714	NPC4669
Intermediate Similarity	0.7714	NPC41376
Intermediate Similarity	0.7714	NPC251580
Intermediate Similarity	0.7714	NPC129518
Intermediate Similarity	0.7714	NPC12424
Intermediate Similarity	0.7711	NPC81733
Intermediate Similarity	0.7711	NPC326316
Intermediate Similarity	0.7706	NPC475780
Intermediate Similarity	0.7706	NPC215829
Intermediate Similarity	0.7706	NPC97072
Intermediate Similarity	0.7688	NPC181653
Intermediate Similarity	0.7688	NPC190332
Intermediate Similarity	0.7683	NPC144863
Intermediate Similarity	0.768	NPC237579
Intermediate Similarity	0.7679	NPC325871
Intermediate Similarity	0.7679	NPC99659
Intermediate Similarity	0.7674	NPC24465
Intermediate Similarity	0.7665	NPC223124
Intermediate Similarity	0.7665	NPC476580
Intermediate Similarity	0.7657	NPC225597
Intermediate Similarity	0.7657	NPC470739
Intermediate Similarity	0.7657	NPC477640
Intermediate Similarity	0.7657	NPC65403
Intermediate Similarity	0.7647	NPC118804
Intermediate Similarity	0.7644	NPC475686
Intermediate Similarity	0.7644	NPC58766
Intermediate Similarity	0.764	NPC267408
Intermediate Similarity	0.7637	NPC48490
Intermediate Similarity	0.7637	NPC274661
Intermediate Similarity	0.7637	NPC82457
Intermediate Similarity	0.7637	NPC11296
Intermediate Similarity	0.7637	NPC175890
Intermediate Similarity	0.7636	NPC130941
Intermediate Similarity	0.763	NPC86144
Intermediate Similarity	0.763	NPC264850
Intermediate Similarity	0.763	NPC304659
Intermediate Similarity	0.763	NPC13916
Intermediate Similarity	0.7627	NPC293093
Intermediate Similarity	0.7616	NPC233650
Intermediate Similarity	0.761	NPC131204
Intermediate Similarity	0.761	NPC301050

Drug Structure

NPD6107 OpenBabel08211708292D 32 34 0 0 1 0 0 0 0 0999 V2000 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 2.5981 4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 10 16 2 0 0 0 0 10 21 1 0 0 0 0 11 18 2 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 16 18 1 0 0 0 0 17 9 1 6 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 19 26 1 1 0 0 0 20 30 1 1 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 15 1 1 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 27 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003664
DrugBank
ChEMBL
IUPHAR/BPS	8694
PharmaGKB
KEGG Drug
PubChem CID	24795069
ChEBI
CAS Number

Drug Properties

Molecular Weight	418.28
ALogP	-0.2964
MLogP	3.44
XLogP	3.918
HDA	4
HBD	1
Rotatable Bonds	15
TPSA	74.02
RO5 Violation	0