3-chloro-4-(2-(3-(2-cyclopropyl-1H-imidazol-1-yl)phenoxy)ethoxy)benzonitrile

ID: ALA4446351

PubChem CID: 138471318

Max Phase: Preclinical

Molecular Formula: C21H18ClN3O2

Molecular Weight: 379.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(OCCOc2cccc(-n3ccnc3C3CC3)c2)c(Cl)c1

Standard InChI:  InChI=1S/C21H18ClN3O2/c22-19-12-15(14-23)4-7-20(19)27-11-10-26-18-3-1-2-17(13-18)25-9-8-24-21(25)16-5-6-16/h1-4,7-9,12-13,16H,5-6,10-11H2

Standard InChI Key:  MNEOWBDGBJBREB-UHFFFAOYSA-N

Molfile:  

 
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   31.6942   -2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.6395   -1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3452   -0.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.2314   -3.6884    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   27.4058   -4.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2051   -4.3826    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:

   

   ALA4446351

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 379.85

Molecular Weight (Monoisotopic): 379.1088

AlogP: 4.73

#Rotatable Bonds: 7

Polar Surface Area: 60.07

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.34

CX LogP: 4.59

CX LogD: 4.55

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -1.80

References

1. Kargbo RB..  (2019)  Treatment of Cancers by Inhibition of Isoprenylcysteine Carboxyl Methyltransferase.,  10  (7): [PMID:31312402] [10.1021/acsmedchemlett.9b00269]

Source

Source(1):

• Scientific Literature