N-(2-(7-Benzyl-4-imino-5,6-diphenyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-3-yl)ethyl)pyridin-4-amine

ID: ALA5208351

PubChem CID: 50985828

Max Phase: Preclinical

Molecular Formula: C32H28N6

Molecular Weight: 496.62

Names and Identifiers

Canonical SMILES:  N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1CCNc1ccncc1

Standard InChI:  InChI=1S/C32H28N6/c33-31-29-28(25-12-6-2-7-13-25)30(26-14-8-3-9-15-26)38(22-24-10-4-1-5-11-24)32(29)36-23-37(31)21-20-35-27-16-18-34-19-17-27/h1-19,23,33H,20-22H2,(H,34,35)

Standard InChI Key:  HYEIDZYLIOTLFQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5208351

   N-[2-(7-benzyl-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl)ethyl]pyridin-4-amine

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: 496.62

Molecular Weight (Monoisotopic): 496.2375

AlogP: 6.21

#Rotatable Bonds: 8

Polar Surface Area: 71.52

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.96

CX LogP: 5.50

CX LogD: 3.63

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -0.96

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