NPASS Natural Product

Natural Product: NPC324081

Natural Product ID:	NPC324081
Common Name:	N-[(2R)-1-[[(2S)-1-Amino-3-Methyl-1-Oxobutan-2-Yl]-Methylamino]-3-(4-Methoxyphenyl)-1-Oxopropan-2-Yl]-N,2-Dimethyl-3-Oxodecanamide
IUPAC Name:	N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-N,2-dimethyl-3-oxodecanamide
Synonyms:
Molecular Formula:	C28H45N3O5
Standard InCHIKey:	KKNYIFDIQAVMQG-CSGRTZOKSA-N
Standard InCHI:	InChI=1S/C28H45N3O5/c1-8-9-10-11-12-13-24(32)20(4)27(34)30(5)23(18-21-14-16-22(36-7)17-15-21)28(35)31(6)25(19(2)3)26(29)33/h14-17,19-20,23,25H,8-13,18H2,1-7H3,(H2,29,33)/t20?,23-,25+/m1/s1
Canonical SMILES:	CCCCCCCC(=O)C(C(=O)N([C@@H](C(=O)N([C@H](C(=N)O)C(C)C)C)Cc1ccc(cc1)OC)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO30527	Lyngbya	Genus	Oscillatoriaceae	Bacteria				PMID[21155594]

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Biological Activity

Activity Type	# Activity
Potency	8

Activity Type	# Activity
Individual Protein	5
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	25929	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	29092.9	nM	PubChem BioAssay data set
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	11220.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	562.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	23109.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	29092.9	nM	PubChem BioAssay data set
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency	39810.7	nM	PubChem BioAssay data set
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	29081	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 NPC324081 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	126
0.1-0.2	768
0.2-0.3	3119
0.3-0.4	9189
0.4-0.5	4200
0.5-0.6	11628
0.6-0.7	1615
0.7-0.8	228
0.8-0.85	13
0.85-0.9	1
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7123	Intermediate Similarity	NPC289330
0.7123	Intermediate Similarity	NPC53596
0.7123	Intermediate Similarity	NPC471308
0.7126	Intermediate Similarity	NPC153554
0.7134	Intermediate Similarity	NPC139326

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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 NPC324081 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	118
0.1-0.2	399
0.2-0.3	800
0.3-0.4	1559
0.4-0.5	2473
0.5-0.6	2566
0.6-0.7	1139
0.7-0.8	104
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6826	Remote Similarity	NPD6502	Phase 2
0.6826	Remote Similarity	NPD2592	Discontinued
0.6829	Remote Similarity	NPD7019	Approved
0.6829	Remote Similarity	NPD3157	Approved
0.6829	Remote Similarity	NPD3688	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

CID324081 OpenBabel06191716172D 36 36 0 0 1 0 0 0 0 0999 V2000 9.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 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 -0.8660 4.5000 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 9.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 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 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 -0.8660 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 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 0.8660 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 6.5000 0.0000 C 0 0 0 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 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 22 36 1 0 0 0 0 23 18 1 6 0 0 0 23 28 1 0 0 0 0 23 30 1 0 0 0 0 24 32 2 0 0 0 0 25 19 1 1 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 26 29 2 0 0 0 0 26 33 1 0 0 0 0 27 30 1 0 0 0 0 27 34 2 0 0 0 0 28 31 1 0 0 0 0 28 35 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44246694
ChEMBL	CHEMBL1723223
ZINC

Physicochemical Properties

Molecular Weight:	503.34
ALogP:	-2.2002
MLogP:	3.66
XLogP:	5.785
# Rotatable Bonds:	26
Polar Surface Area:	111
# H-Bond Aceptor:	7
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	36

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