{3-[2-(2,4-Difluoro-phenoxymethyl)-3-methyl-benzofuran-4-yloxy]-propyl}-pyridin-3-ylmethyl-amine

Names and Identifiers

Canonical SMILES: Cc1c(COc2ccc(F)cc2F)oc2cccc(OCCCNCc3cccnc3)c12

Standard InChI: InChI=1S/C25H24F2N2O3/c1-17-24(16-31-21-9-8-19(26)13-20(21)27)32-23-7-2-6-22(25(17)23)30-12-4-11-29-15-18-5-3-10-28-14-18/h2-3,5-10,13-14,29H,4,11-12,15-16H2,1H3

Standard InChI Key: CBKBXWFRVHPWBU-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0042   -7.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167   -6.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292   -6.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250   -7.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7375   -7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875   -8.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3125   -8.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8292   -7.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750   -7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -6.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500   -7.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042   -4.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750   -7.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167   -7.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792   -4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000   -9.0917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3000   -7.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -4.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -5.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5417   -7.7875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -5.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2875   -3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250   -4.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8667   -3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -7.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -6.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0042   -5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375   -3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792   -5.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917   -5.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  4  1  0
  6  9  2  0
  7  6  1  0
  8  1  1  0
  9 11  1  0
 10  3  2  0
 11  8  1  0
 12 23  2  0
 13  9  1  0
 14 17  1  0
 15 25  1  0
 16  6  1  0
 17 13  2  0
 18 29  1  0
 19  2  1  0
 20  5  2  0
 21 14  1  0
 22 10  1  0
 23 15  1  0
 24 30  1  0
 25 18  1  0
 26 20  1  0
 27 10  1  0
 28 32  2  0
 29 24  1  0
 30 22  1  0
 31 15  2  0
 32 31  1  0
  5  3  1  0
 26 27  2  0
 14  7  2  0
 28 12  1  0
M  END

Alternative Forms

Parent:

ALA345893
3-Pyridinemethanamine, N-[3-[[2-[(2,4-difluorophenoxy)methyl]-3-methyl-4-benzofuranyl]oxy]propyl]-

Associated Targets(Human)

NMT1 Tchem Peptide N-myristoyltransferase (241 Activities)

Discover Target: NMT1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Candida albicans (78123 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 438.47	Molecular Weight (Monoisotopic): 438.1755	AlogP: 5.55	#Rotatable Bonds: 10
Polar Surface Area: 56.52	Molecular Species: BASE	HBA: 5	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 8.80	CX LogP: 4.46	CX LogD: 3.05
Aromatic Rings: 4	Heavy Atoms: 32	QED Weighted: 0.33	Np Likeness Score: -1.08

References

1. Ebiike H, Masubuchi M, Liu P, Kawasaki K, Morikami K, Sogabe S, Hayase M, Fujii T, Sakata K, Shindoh H, Shiratori Y, Aoki Y, Ohtsuka T, Shimma N.. (2002) Design and synthesis of novel benzofurans as a new class of antifungal agents targeting fungal N-myristoyltransferase. Part 2., 12 (4): [PMID:11844682] [10.1016/s0960-894x(01)00808-3]

Source

Source(1):

Scientific Literature