ID: ALA4872657

Max Phase: Preclinical

Molecular Formula: C21H28N8O

Molecular Weight: 408.51

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C2CC2)C1

Standard InChI:  InChI=1S/C21H28N8O/c1-4-17(30)27-9-8-14(11-27)25-19-18-21(23-12-22-19)29(15-6-7-15)20(26-18)16-10-24-28(5-2)13(16)3/h10,12,14-15H,4-9,11H2,1-3H3,(H,22,23,25)/t14-/m0/s1

Standard InChI Key:  FQBSOUPYAJQRQL-AWEZNQCLSA-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: 408.51

Molecular Weight (Monoisotopic): 408.2386

AlogP: 2.78

#Rotatable Bonds: 6

Polar Surface Area: 93.76

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.39

CX LogP: 1.36

CX LogD: 1.36

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -1.78

References

1. Methot JL, Zhou H, McGowan MA, Anthony NJ, Christopher M, Garcia Y, Achab A, Lipford K, Trotter BW, Altman MD, Fradera X, Lesburg CA, Li C, Alves S, Chappell CP, Jain R, Mangado R, Pinheiro E, Williams SMG, Goldenblatt P, Hill A, Shaffer L, Chen D, Tong V, McLeod RL, Lee HH, Yu H, Shah S, Katz JD..  (2021)  Projected Dose Optimization of Amino- and Hydroxypyrrolidine Purine PI3Kδ Immunomodulators.,  64  (8.0): [PMID:33797901] [10.1021/acs.jmedchem.1c00237]

Source

Source(1):

• Scientific Literature