ID: ALA4242659

Max Phase: Preclinical

Molecular Formula: C26H36N6O5S

Molecular Weight: 544.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ncc(-c2cc(OC[C@@H]3CCCN(CC4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O

Standard InChI:  InChI=1S/C26H36N6O5S/c1-31-25-21(14-28-31)24(37-17-19-5-4-8-32(16-19)15-18-6-9-36-10-7-18)12-22(29-25)20-11-23(30-38(3,33)34)26(35-2)27-13-20/h11-14,18-19,30H,4-10,15-17H2,1-3H3/t19-/m1/s1

Standard InChI Key:  LFINVJMJDCOYOK-LJQANCHMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 544.68

Molecular Weight (Monoisotopic): 544.2468

AlogP: 2.93

#Rotatable Bonds: 9

Polar Surface Area: 120.70

Molecular Species: BASE

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.68

CX Basic pKa: 10.07

CX LogP: -0.30

CX LogD: -0.77

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.43

Np Likeness Score: -1.64

References

1. Hamajima T, Takahashi F, Kato K, Sugano Y, Yamaki S, Moritomo A, Kubo S, Nakamura K, Yamagami K, Hamakawa N, Yokoo K, Fukahori H..  (2018)  Optimization and in vivo evaluation of pyrazolopyridines as a potent and selective PI3Kδ inhibitor.,  26  (14): [PMID:29907471] [10.1016/j.bmc.2018.06.012]

Source

Source(1):

• Scientific Literature