(S)-3-methoxy-4-(1-(3-(2-methyl-1H-imidazol-1-yl)phenoxy)propan-2-yloxy)benzonitrile

ID: ALA4583704

PubChem CID: 138471365

Max Phase: Preclinical

Molecular Formula: C21H21N3O3

Molecular Weight: 363.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C#N)ccc1O[C@@H](C)COc1cccc(-n2ccnc2C)c1

Standard InChI:  InChI=1S/C21H21N3O3/c1-15(27-20-8-7-17(13-22)11-21(20)25-3)14-26-19-6-4-5-18(12-19)24-10-9-23-16(24)2/h4-12,15H,14H2,1-3H3/t15-/m0/s1

Standard InChI Key:  SILCBNWSDQDKBJ-HNNXBMFYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4583704

   ---

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: 363.42

Molecular Weight (Monoisotopic): 363.1583

AlogP: 3.91

#Rotatable Bonds: 7

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: 6.64

CX LogP: 3.46

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -1.70

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