NPASS Natural Product

Natural Product: NPC254685

Natural Product ID:	NPC254685
Common Name:	Isobutyramide
IUPAC Name:	2-methylpropanamide
Synonyms:	Isobutyramide
Molecular Formula:	C4H9NO
Standard InCHIKey:	WFKAJVHLWXSISD-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
Canonical SMILES:	CC(C(=N)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO31689	Streptomyces gw23/1540	Species	Streptomycetaceae	Bacteria				StreptomeDB*

Biological Activity

Activity Type	# Activity
GI50	52
Ki	2
Others	1

Activity Type	# Activity
Cell Line	52
Others	1
Protein Family	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1347	Protein Family	Alcohol dehydrogenase	Equus caballus	Ki	=	169824.37	nM	2939242
NPT1347	Protein Family	Alcohol dehydrogenase	Equus caballus	Ki	=	220000	nM	6343601
NPT2	Others	Unspecified		Inhibition	=	36	%	6343601
NPT368	Cell Line	SN12C	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT572	Cell Line	DMS-273	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT731	Cell Line	LXFL 529	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT576	Cell Line	DMS-114	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT578	Cell Line	SNB-78	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT579	Cell Line	DLD-1	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set
NPT732	Cell Line	HOP-18	Homo sapiens	GI50		5000345.35	nM	PubChem BioAssay data set

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 NPC254685 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	3379
0.1-0.2	22661
0.2-0.3	3895
0.3-0.4	709
0.4-0.5	183
0.5-0.6	53
0.6-0.7	6
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7742	Intermediate Similarity	NPC95174
0.7308	Intermediate Similarity	NPC85447
0.7	Intermediate Similarity	NPC61558
0.6667	Remote Similarity	NPC277333
0.6471	Remote Similarity	NPC328698
0.6429	Remote Similarity	NPC165568
0.6316	Remote Similarity	NPC327250
0.6316	Remote Similarity	NPC31557
0.6316	Remote Similarity	NPC28394
0.5862	Remote Similarity	NPC88839
0.5862	Remote Similarity	NPC319972
0.5862	Remote Similarity	NPC318463
0.5789	Remote Similarity	NPC25237
0.5758	Remote Similarity	NPC65940
0.5714	Remote Similarity	NPC313303
0.5667	Remote Similarity	NPC13890
0.5625	Remote Similarity	NPC199978

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC254685 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	538
0.1-0.2	7097
0.2-0.3	1051
0.3-0.4	364
0.4-0.5	94
0.5-0.6	12
0.6-0.7	2
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD8622	Discontinued
0.9286	High Similarity	NPD8794	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD9453	Phase 3
0.6364	Remote Similarity	NPD8613	Approved
0.6047	Remote Similarity	NPD379	Clinical (unspecified phase)
0.5862	Remote Similarity	NPD7369	Approved
0.5714	Remote Similarity	NPD8558	Approved
0.5714	Remote Similarity	NPD8557	Approved

Structure

External Identifiers

PubChem CID	68424
ChEMBL	CHEMBL352219
ZINC

Physicochemical Properties

Molecular Weight:	87.07
ALogP:	0.6527
MLogP:	1.68
XLogP:	0.872
# Rotatable Bonds:	4
Polar Surface Area:	44.08
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	6

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