7-Benzyl-3-(oxetan-3-ylmethyl)-5,6-diphenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-imine

ID: ALA5207969

PubChem CID: 53497528

Max Phase: Preclinical

Molecular Formula: C29H26N4O

Molecular Weight: 446.55

Names and Identifiers

Canonical SMILES:  N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1CC1COC1

Standard InChI:  InChI=1S/C29H26N4O/c30-28-26-25(23-12-6-2-7-13-23)27(24-14-8-3-9-15-24)33(17-21-10-4-1-5-11-21)29(26)31-20-32(28)16-22-18-34-19-22/h1-15,20,22,30H,16-19H2

Standard InChI Key:  QIBSIOBLNWPPRN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5207969

   7-Benzyl-3-(oxetan-3-ylmethyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-imine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 446.55

Molecular Weight (Monoisotopic): 446.2107

AlogP: 5.35

#Rotatable Bonds: 6

Polar Surface Area: 55.83

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.52

CX LogP: 5.28

CX LogD: 4.15

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -0.59

References

1. Frankowski KJ, Patnaik S, Wang C, Southall N, Dutta D, De S, Li D, Dextras C, Lin YH, Bryant-Connah M, Davis D, Wang F, Wachsmuth LM, Shah P, Williams J, Kabir M, Zhu E, Baljinnyam B, Wang A, Xu X, Norton J, Ferrer M, Titus S, Simeonov A, Zheng W, Mathews Griner LA, Jadhav A, Aubé J, Henderson MJ, Rudloff U, Schoenen FJ, Huang S, Marugan JJ..  (2022)  Discovery and Optimization of Pyrrolopyrimidine Derivatives as Selective Disruptors of the Perinucleolar Compartment, a Marker of Tumor Progression toward Metastasis.,  65  (12.0): [PMID:35696646] [10.1021/acs.jmedchem.2c00204]

Source

Source(1):

• Scientific Literature