NPASS Natural Product

Natural Product: NPC314102

Natural Product ID:	NPC314102
Common Name:	N,N-Dimethyl-4-[(E)-2-Quinolin-4-Ylethenyl]Aniline
IUPAC Name:	N,N-dimethyl-4-[(E)-2-quinolin-4-ylethenyl]aniline
Synonyms:
Molecular Formula:	C19H18N2
Standard InCHIKey:	CIXDQQGMRYRUQA-JXMROGBWSA-N
Standard InCHI:	InChI=1S/C19H18N2/c1-21(2)17-11-8-15(9-12-17)7-10-16-13-14-20-19-6-4-3-5-18(16)19/h3-14H,1-2H3/b10-7+
Canonical SMILES:	CN(c1ccc(cc1)/C=C/c1ccnc2c1cccc2)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO12323	Bos taurus	Species	Bovidae	Eukaryota	TCMID*
NPO15932	Coriaria sinica	Species	Coriariaceae	Eukaryota	TCMID*
NPO17393	Bubalus bubalis	Species	Bovidae	Eukaryota	TCMID*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	TCMID*
NPO765	Holarrhena pubescens	Species	Apocynaceae	Eukaryota	TCMID*

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Biological Activity

Activity Type	# Activity
Potency	8

Activity Type	# Activity
Cell Line	1
Individual Protein	5
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified		Potency	15848.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	22387.2	nM	PubChem BioAssay data set
NPT2971	Individual Protein	DNA dC->dU-editing enzyme APOBEC-3F	Homo sapiens	Potency	12995.3	nM	PubChem BioAssay data set
NPT2971	Individual Protein	DNA dC->dU-editing enzyme APOBEC-3F	Homo sapiens	Potency	18356.4	nM	PubChem BioAssay data set
NPT477	Individual Protein	DNA dC->dU-editing enzyme APOBEC-3G	Homo sapiens	Potency	18356.4	nM	PubChem BioAssay data set
NPT477	Individual Protein	DNA dC->dU-editing enzyme APOBEC-3G	Homo sapiens	Potency	11220.2	nM	PubChem BioAssay data set
NPT477	Individual Protein	DNA dC->dU-editing enzyme APOBEC-3G	Homo sapiens	Potency	20596.2	nM	PubChem BioAssay data set
NPT65	Cell Line	HepG2	Homo sapiens	Potency	15848.9	nM	PubChem BioAssay data set

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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 NPC314102 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	659
0.1-0.2	6439
0.2-0.3	13369
0.3-0.4	6201
0.4-0.5	1832
0.5-0.6	1228
0.6-0.7	814
0.7-0.8	257
0.8-0.85	67
0.85-0.9	21
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.75	Intermediate Similarity	NPC237188
0.7515	Intermediate Similarity	NPC314919
0.7516	Intermediate Similarity	NPC97343
0.7517	Intermediate Similarity	NPC284635
0.7531	Intermediate Similarity	NPC477611

Showing 1 to 5 of 200 entries

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC314102 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	354
0.1-0.2	785
0.2-0.3	1098
0.3-0.4	1608
0.4-0.5	2255
0.5-0.6	1718
0.6-0.7	1013
0.7-0.8	249
0.8-0.85	58
0.85-0.9	19
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7407	Intermediate Similarity	NPD4973	Approved
0.7407	Intermediate Similarity	NPD4184	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD6595	Phase 3
0.7424	Intermediate Similarity	NPD4116	Approved
0.7429	Intermediate Similarity	NPD5787	Discontinued

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Structure

CID314102 OpenBabel06191716122D 21 23 0 0 0 0 0 0 0 0999 V2000 6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 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 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 6.0622 -1.5000 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 0.8660 -1.5000 0.0000 C 0 0 0 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 4.3301 -1.5000 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 6.0622 -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 0.8660 0.5000 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 6.9282 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 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 18 2 0 0 0 0 6 19 2 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 20 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	668053
ChEMBL	CHEMBL1884481
ZINC

Physicochemical Properties

Molecular Weight:	274.15
ALogP:	0.6856
MLogP:	3.33
XLogP:	6.156
# Rotatable Bonds:	5
Polar Surface Area:	16.13
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	21

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