(S)-3-methyl-4-(1-(3-(1-methyl-1H-pyrazol-5-yl)phenoxy)propan-2-yloxy)benzonitrile

ID: ALA4445788

PubChem CID: 138471279

Max Phase: Preclinical

Molecular Formula: C21H21N3O2

Molecular Weight: 347.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C#N)ccc1O[C@@H](C)COc1cccc(-c2ccnn2C)c1

Standard InChI:  InChI=1S/C21H21N3O2/c1-15-11-17(13-22)7-8-21(15)26-16(2)14-25-19-6-4-5-18(12-19)20-9-10-23-24(20)3/h4-12,16H,14H2,1-3H3/t16-/m0/s1

Standard InChI Key:  IPMAECGFJWTQDT-INIZCTEOSA-N

Molfile:  

 
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    4.0421  -20.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502  -20.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5786  -18.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2878  -19.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9940  -18.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0460  -18.5622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930  -19.1692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234  -19.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1085  -17.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8141  -17.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5755  -18.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7004  -20.0487    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:

   

   ALA4445788

   ---

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: 347.42

Molecular Weight (Monoisotopic): 347.1634

AlogP: 4.11

#Rotatable Bonds: 6

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: 2.12

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -1.58

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