N-(3-((2-((3-aminophenyl)amino)pyrimidin-5-yl)carbamoyl)-4-methylphenyl)quinoline-5-carboxamide

ID: ALA5199776

PubChem CID: 168291002

Max Phase: Preclinical

Molecular Formula: C28H23N7O2

Molecular Weight: 489.54

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2cccc3ncccc23)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1

Standard InChI:  InChI=1S/C28H23N7O2/c1-17-10-11-20(33-26(36)23-7-3-9-25-22(23)8-4-12-30-25)14-24(17)27(37)34-21-15-31-28(32-16-21)35-19-6-2-5-18(29)13-19/h2-16H,29H2,1H3,(H,33,36)(H,34,37)(H,31,32,35)

Standard InChI Key:  GHEHIBFXKDMDHV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5199776

   ---

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: 489.54

Molecular Weight (Monoisotopic): 489.1913

AlogP: 5.16

#Rotatable Bonds: 6

Polar Surface Area: 134.92

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.63

CX Basic pKa: 4.38

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -1.44

References

1. Fu T, Zuo Y, Zhong Z, Chen X, Pan Z..  (2022)  Discovery of selective irreversible inhibitors of B-Lymphoid tyrosine kinase (BLK).,  229  [PMID:34952433] [10.1016/j.ejmech.2021.114051]

Source

Source(1):

• Scientific Literature