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

Show entries

Search:

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

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

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