ID: ALA4567291

Max Phase: Preclinical

Molecular Formula: C17H13N5O2

Molecular Weight: 319.32

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2cccnc2cc1NC(=O)c1cnn2cccnc12

Standard InChI:  InChI=1S/C17H13N5O2/c1-24-15-8-11-4-2-5-18-13(11)9-14(15)21-17(23)12-10-20-22-7-3-6-19-16(12)22/h2-10H,1H3,(H,21,23)

Standard InChI Key:  BXJQDDANNUMEFT-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: 319.32

Molecular Weight (Monoisotopic): 319.1069

AlogP: 2.54

#Rotatable Bonds: 3

Polar Surface Area: 81.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.44

CX Basic pKa: 4.42

CX LogP: 1.74

CX LogD: 1.74

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -2.03

References

1. Bryan MC, Drobnick J, Gobbi A, Kolesnikov A, Chen Y, Rajapaksa N, Ndubaku C, Feng J, Chang W, Francis R, Yu C, Choo EF, DeMent K, Ran Y, An L, Emson C, Huang Z, Sujatha-Bhaskar S, Brightbill H, DiPasquale A, Maher J, Wai J, McKenzie BS, Lupardus PJ, Zarrin AA, Kiefer JR..  (2019)  Development of Potent and Selective Pyrazolopyrimidine IRAK4 Inhibitors.,  62  (13): [PMID:31082230] [10.1021/acs.jmedchem.9b00439]

Source

Source(1):

• Scientific Literature