SID14740854

ID: ALA1451774

Chembl Id: CHEMBL1451774

PubChem CID: 5152963

Max Phase: Preclinical

Molecular Formula: C28H26N4O

Molecular Weight: 434.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1CCCO

Standard InChI:  InChI=1S/C28H26N4O/c29-27-25-24(22-13-6-2-7-14-22)26(23-15-8-3-9-16-23)32(19-21-11-4-1-5-12-21)28(25)30-20-31(27)17-10-18-33/h1-9,11-16,20,29,33H,10,17-19H2

Standard InChI Key:  FTONQWOSFUNKSC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1451774

   3-(7-Benzyl-4-imino-5,6-diphenyl-4,7-dihydro-pyrrolo[2,3-d]pyrimidin-3-yl)-propan-1-ol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 434.54

Molecular Weight (Monoisotopic): 434.2107

AlogP: 5.08

#Rotatable Bonds: 7

Polar Surface Area: 66.83

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.64

CX LogP: 4.81

CX LogD: 3.57

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -0.64

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. 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]

5. 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(2):

• Scientific Literature
• PubChem BioAssays