N-(3-((2-((3-aminophenyl)amino)pyrimidin-5-yl)carbamoyl)-4-methylphenyl)-4'-methyl-[1,1'-biphenyl]-3-carboxamide

ID: ALA5181082

PubChem CID: 168275986

Max Phase: Preclinical

Molecular Formula: C32H28N6O2

Molecular Weight: 528.62

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cccc(C(=O)Nc3ccc(C)c(C(=O)Nc4cnc(Nc5cccc(N)c5)nc4)c3)c2)cc1

Standard InChI:  InChI=1S/C32H28N6O2/c1-20-9-12-22(13-10-20)23-5-3-6-24(15-23)30(39)36-27-14-11-21(2)29(17-27)31(40)37-28-18-34-32(35-19-28)38-26-8-4-7-25(33)16-26/h3-19H,33H2,1-2H3,(H,36,39)(H,37,40)(H,34,35,38)

Standard InChI Key:  MBLYISXCENKRLF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5181082

   ---

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: 528.62

Molecular Weight (Monoisotopic): 528.2274

AlogP: 6.59

#Rotatable Bonds: 7

Polar Surface Area: 122.03

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.66

CX Basic pKa: 4.38

CX LogP: 6.20

CX LogD: 6.20

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -1.40

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