4-((1H-Imidazol-1-yl)methyl)-7-ethyl-2-phenyl-7H-pyrrolo-[2,3-h]quinoline

ID: ALA2442758

PubChem CID: 72703685

Max Phase: Preclinical

Molecular Formula: C23H20N4

Molecular Weight: 352.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1ccc2c3nc(-c4ccccc4)cc(Cn4ccnc4)c3ccc21

Standard InChI:  InChI=1S/C23H20N4/c1-2-27-12-10-20-22(27)9-8-19-18(15-26-13-11-24-16-26)14-21(25-23(19)20)17-6-4-3-5-7-17/h3-14,16H,2,15H2,1H3

Standard InChI Key:  JJBBGSQNJYBGBL-UHFFFAOYSA-N

Molfile:  

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   18.8707   -2.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1624   -3.5181    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:

   

   ALA2442758

   7-Ethyl-4-(imidazol-1-ylmethyl)-2-phenylpyrrolo[2,3-h]quinoline

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: 352.44

Molecular Weight (Monoisotopic): 352.1688

AlogP: 5.12

#Rotatable Bonds: 4

Polar Surface Area: 35.64

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.46

CX LogP: 4.67

CX LogD: 4.64

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: -1.36

References

1. Ferlin MG, Carta D, Bortolozzi R, Ghodsi R, Chimento A, Pezzi V, Moro S, Hanke N, Hartmann RW, Basso G, Viola G..  (2013)  Design, synthesis, and structure-activity relationships of azolylmethylpyrroloquinolines as nonsteroidal aromatase inhibitors.,  56  (19): [PMID:24025069] [10.1021/jm400377z]

Source

Source(1):

• Scientific Literature