NPASS Natural Product

Natural Product: NPC259665

Natural Product ID:	NPC259665
Common Name:	Phenazocine
IUPAC Name:
Synonyms:	Phenazocine
Molecular Formula:	C22H27NO
Standard InCHIKey:	ZQHYKVKNPWDQSL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3
Canonical SMILES:	Oc1ccc2c(c1)C1(C)CCN(C(C2)C1C)CCc1ccccc1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota				TM-MC*

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	6
Others	1

Activity Type	# Activity
Individual Protein	3
Organism	4

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1074	Individual Protein	Mu opioid receptor	Cavia porcellus	IC50	=	9.8	nM	6313921
NPT1168	Individual Protein	Mu opioid receptor	Mus musculus	IC50	=	8	nM	6313921
NPT272	Individual Protein	Kappa opioid receptor	Homo sapiens	IC50	=	121	nM	6313921
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	IC50	=	26	nM	6313921
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	IC50	=	82	nM	6313921
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	IC50	=	65	nM	6313921
NPT32	Organism	Mus musculus	Mus musculus	Ratio	=	10		16133

Showing 1 to 7 of 7 entries

Previous1Next

Similar Natural Products in NPASS

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

● The left chart: Distribution of similarity level between NPC259665 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	185
0.1-0.2	1104
0.2-0.3	3050
0.3-0.4	7669
0.4-0.5	6656
0.5-0.6	9339
0.6-0.7	2474
0.7-0.8	400
0.8-0.85	4
0.85-0.9	1
0.9-0.95	1
0.95-1	6

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7293	Intermediate Similarity	NPC247858
0.7293	Intermediate Similarity	NPC474358
0.7293	Intermediate Similarity	NPC154511
0.7293	Intermediate Similarity	NPC137496
0.7293	Intermediate Similarity	NPC257540

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC259665 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	162
0.1-0.2	695
0.2-0.3	812
0.3-0.4	1611
0.4-0.5	2880
0.5-0.6	1998
0.6-0.7	823
0.7-0.8	140
0.8-0.85	19
0.85-0.9	8
0.9-0.95	4
0.95-1	9

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6929	Remote Similarity	NPD7249	Approved
0.6929	Remote Similarity	NPD7250	Approved
0.6934	Remote Similarity	NPD316	Approved
0.6939	Remote Similarity	NPD4097	Suspended
0.6948	Remote Similarity	NPD6090	Discontinued

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

CID259665 OpenBabel06191716062D 24 27 0 0 1 0 0 0 0 0999 V2000 -0.7711 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8560 -1.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8559 -0.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 -1.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 -1.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8568 -0.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5423 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7712 -0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5424 -0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 0.4454 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3136 -0.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 -0.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8568 0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7711 -0.4454 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5428 0.8906 0.0000 C 0 0 3 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 4.6282 0.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 18 20 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	14707
ChEMBL	CHEMBL46399
ZINC

Physicochemical Properties

Molecular Weight:	321.21
ALogP:	0.5049
MLogP:	3.66
XLogP:	6.578
# Rotatable Bonds:	6
Polar Surface Area:	23.47
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	24

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs