Ethyl 3-[(2E)-3-(1,1'-biphenyl-4-yl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate

ID: ALA3826996

PubChem CID: 127043148

Max Phase: Preclinical

Molecular Formula: C27H23NO4

Molecular Weight: 425.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)n2ccc(OC)cc12

Standard InChI:  InChI=1S/C27H23NO4/c1-3-32-27(30)23-18-25(28-16-15-22(31-2)17-24(23)28)26(29)14-11-19-9-12-21(13-10-19)20-7-5-4-6-8-20/h4-18H,3H2,1-2H3/b14-11+

Standard InChI Key:  UZBXGBBGRVAPNZ-SDNWHVSQSA-N

Molfile:  

     RDKit          2D

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  5 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3826996

   ---

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: 425.48

Molecular Weight (Monoisotopic): 425.1627

AlogP: 5.69

#Rotatable Bonds: 7

Polar Surface Area: 57.01

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.22

Np Likeness Score: -0.40

References

1. Moise IM, Ghinet A, Belei D, Dubois J, Farce A, Bîcu E..  (2016)  New indolizine-chalcones as potent inhibitors of human farnesyltransferase: Design, synthesis and biological evaluation.,  26  (15): [PMID:27282741] [10.1016/j.bmcl.2016.05.074]

2. Kim J, Park M, Choi J, Singh DK, Kwon HJ, Kim SH, Kim I..  (2019)  Design, synthesis, and biological evaluation of novel pyrrolo[1,2-a]pyrazine derivatives.,  29  (11): [PMID:30954427] [10.1016/j.bmcl.2019.03.044]

Source

Source(1):

• Scientific Literature