(1-Allyl-1H-benzoimidazol-2-yl)-(3-methyl-4-{3-[(pyridin-3-ylmethyl)-amino]-propoxy}-benzofuran-2-yl)-methanone

ID: ALA171506

PubChem CID: 500960

Max Phase: Preclinical

Molecular Formula: C29H28N4O3

Molecular Weight: 480.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCn1c(C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C)nc2ccccc21

Standard InChI:  InChI=1S/C29H28N4O3/c1-3-16-33-23-11-5-4-10-22(23)32-29(33)27(34)28-20(2)26-24(12-6-13-25(26)36-28)35-17-8-15-31-19-21-9-7-14-30-18-21/h3-7,9-14,18,31H,1,8,15-17,19H2,2H3

Standard InChI Key:  IHYFRBDAUXNJOF-UHFFFAOYSA-N

Molfile:  

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    4.6417   -1.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2542   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA171506

   (1-Allylbenzimidazol-2-yl)-[3-methyl-4-[3-(3-pyridylmethylamino)propoxy]benzofuran-2-yl]methanone

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

Calculated Properties

Molecular Weight: 480.57

Molecular Weight (Monoisotopic): 480.2161

AlogP: 5.46

#Rotatable Bonds: 11

Polar Surface Area: 82.18

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.70

CX LogP: 4.69

CX LogD: 3.37

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.15

Np Likeness Score: -1.14

References

1. Kawasaki K, Masubuchi M, Morikami K, Sogabe S, Aoyama T, Ebiike H, Niizuma S, Hayase M, Fujii T, Sakata K, Shindoh H, Shiratori Y, Aoki Y, Ohtsuka T, Shimma N..  (2003)  Design and synthesis of novel benzofurans as a new class of antifungal agents targeting fungal N-myristoyltransferase. Part 3.,  13  (1): [PMID:12467623] [10.1016/s0960-894x(02)00844-2]

Source

Source(1):

• Scientific Literature