6-chloro-2-pyrrolo[3,2-d]pyrimidin-5-yl-pyridine-3-carbonitrile

ID: ALA5184056

Chembl Id: CHEMBL5184056

PubChem CID: 164575901

Max Phase: Preclinical

Molecular Formula: C12H6ClN5

Molecular Weight: 255.67

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(Cl)nc1-n1ccc2ncncc21

Standard InChI:  InChI=1S/C12H6ClN5/c13-11-2-1-8(5-14)12(17-11)18-4-3-9-10(18)6-15-7-16-9/h1-4,6-7H

Standard InChI Key:  AFZXKZNWMHCMPD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5184056

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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: 255.67

Molecular Weight (Monoisotopic): 255.0312

AlogP: 2.34

#Rotatable Bonds: 1

Polar Surface Area: 67.39

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.09

CX LogP: 2.47

CX LogD: 2.47

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.63

Np Likeness Score: -1.89

References

1. Hall A, Abendroth J, Bolejack MJ, Ceska T, Dell'Aiera S, Ellis V, Fox D, François C, Muruthi MM, Prével C, Poullennec K, Romanov S, Valade A, Vanbellinghen A, Yano J, Geraerts M..  (2022)  Discovery and Characterization of a Novel Series of Chloropyrimidines as Covalent Inhibitors of the Kinase MSK1.,  13  (7.0): [PMID:35859861] [10.1021/acsmedchemlett.2c00134]

Source

Source(1):

• Scientific Literature