ID: ALA4799481

Max Phase: Preclinical

Molecular Formula: C25H20N6O3

Molecular Weight: 452.47

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)Nc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)cc1

Standard InChI:  InChI=1S/C25H20N6O3/c1-2-23(32)27-17-8-6-16(7-9-17)24(33)28-18-10-12-19(13-11-18)29-25(34)22-5-3-4-20(30-22)21-14-15-26-31-21/h2-15H,1H2,(H,26,31)(H,27,32)(H,28,33)(H,29,34)

Standard InChI Key:  NUDCZAJYSINQGK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 452.47

Molecular Weight (Monoisotopic): 452.1597

AlogP: 4.10

#Rotatable Bonds: 7

Polar Surface Area: 128.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.40

CX Basic pKa: 2.12

CX LogP: 3.58

CX LogD: 3.57

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.21

References

1. Hatcher JM,Yang G,Wang L,Ficarro SB,Buhrlage S,Wu H,Marto JA,Treon SP,Gray NS.  (2020)  Discovery of a Selective, Covalent IRAK1 Inhibitor with Antiproliferative Activity in MYD88 Mutated B-Cell Lymphoma.,  11  (11): [PMID:33214835] [10.1021/acsmedchemlett.0c00378]

Source

Source(1):

• Scientific Literature