ID: ALA4581278

Max Phase: Preclinical

Molecular Formula: C26H25N5O2

Molecular Weight: 439.52

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cn1

Standard InChI:  InChI=1S/C26H25N5O2/c1-30-10-12-31(13-11-30)26(32)20-5-3-4-19(14-20)25-22-15-18(6-8-23(22)28-17-29-25)21-7-9-24(33-2)27-16-21/h3-9,14-17H,10-13H2,1-2H3

Standard InChI Key:  OIJYSJZSPNJQBW-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: 439.52

Molecular Weight (Monoisotopic): 439.2008

AlogP: 3.76

#Rotatable Bonds: 4

Polar Surface Area: 71.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.82

CX LogP: 3.47

CX LogD: 3.37

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -1.46

References

1. Hoegenauer K, Soldermann N, Stauffer F, Furet P, Graveleau N, Smith AB, Hebach C, Hollingworth GJ, Lewis I, Gutmann S, Rummel G, Knapp M, Wolf RM, Blanz J, Feifel R, Burkhart C, Zécri F..  (2016)  Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors.,  7  (8): [PMID:27563400] [10.1021/acsmedchemlett.6b00119]

Source

Source(1):

• Scientific Literature