(S)-4-(1-(3-(2-cyclopropyl-1H-imidazol-1-yl)phenoxy)propan-2-yloxy)-3-methoxybenzonitrile

ID: ALA4558383

PubChem CID: 138471307

Max Phase: Preclinical

Molecular Formula: C23H23N3O3

Molecular Weight: 389.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C#N)ccc1O[C@@H](C)COc1cccc(-n2ccnc2C2CC2)c1

Standard InChI:  InChI=1S/C23H23N3O3/c1-16(29-21-9-6-17(14-24)12-22(21)27-2)15-28-20-5-3-4-19(13-20)26-11-10-25-23(26)18-7-8-18/h3-6,9-13,16,18H,7-8,15H2,1-2H3/t16-/m0/s1

Standard InChI Key:  YZFFTLDUCWKOOJ-INIZCTEOSA-N

Molfile:  

 
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   11.0631  -24.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7687  -24.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6550  -27.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4558383

   ---

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: 389.46

Molecular Weight (Monoisotopic): 389.1739

AlogP: 4.48

#Rotatable Bonds: 8

Polar Surface Area: 69.30

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.34

CX LogP: 4.24

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -1.40

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