ID: ALA4588314

Max Phase: Preclinical

Molecular Formula: C28H28N4O3

Molecular Weight: 468.56

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1OC

Standard InChI:  InChI=1S/C28H28N4O3/c1-31-11-13-32(14-12-31)28(33)22-6-4-5-21(15-22)27-23-16-19(7-9-24(23)29-18-30-27)20-8-10-25(34-2)26(17-20)35-3/h4-10,15-18H,11-14H2,1-3H3

Standard InChI Key:  IPRGWYNVQSWAJM-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: 468.56

Molecular Weight (Monoisotopic): 468.2161

AlogP: 4.37

#Rotatable Bonds: 5

Polar Surface Area: 67.79

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: 3.94

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -0.99

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