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

ID: ALA5208507

PubChem CID: 53377538

Max Phase: Preclinical

Molecular Formula: C32H32N4O

Molecular Weight: 488.64

Names and Identifiers

Canonical SMILES:  CO[C@H]1CC[C@H](n2cnc3c(c(-c4ccccc4)c(-c4ccccc4)n3Cc3ccccc3)c2=N)CC1

Standard InChI:  InChI=1S/C32H32N4O/c1-37-27-19-17-26(18-20-27)36-22-34-32-29(31(36)33)28(24-13-7-3-8-14-24)30(25-15-9-4-10-16-25)35(32)21-23-11-5-2-6-12-23/h2-16,22,26-27,33H,17-21H2,1H3/t26-,27-

Standard InChI Key:  ZQDMJMWQVLXWNY-MCZWQBSQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5208507

   7-Benzyl-3-(4-methoxycyclohexyl)-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: 488.64

Molecular Weight (Monoisotopic): 488.2576

AlogP: 6.83

#Rotatable Bonds: 6

Polar Surface Area: 55.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.37

CX LogP: 6.50

CX LogD: 5.50

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -0.43

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