(3-(6-(6-methoxy-5-(trifluoromethyl)pyridin-3-yl)quinazolin-4-yl)phenyl)(4-methylpiperazin-1-yl)methanone

ID: ALA4453497

Chembl Id: CHEMBL4453497

PubChem CID: 89517065

Max Phase: Preclinical

Molecular Formula: C27H24F3N5O2

Molecular Weight: 507.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C)CC5)c4)c3c2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C27H24F3N5O2/c1-34-8-10-35(11-9-34)26(36)19-5-3-4-18(12-19)24-21-13-17(6-7-23(21)32-16-33-24)20-14-22(27(28,29)30)25(37-2)31-15-20/h3-7,12-16H,8-11H2,1-2H3

Standard InChI Key:  XEUNKMPLFQWICO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4453497

   [3-[6-[6-Methoxy-5-(trifluoromethyl)pyridin-3-yl]quinazolin-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

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

Calculated Properties

Molecular Weight: 507.52

Molecular Weight (Monoisotopic): 507.1882

AlogP: 4.77

#Rotatable Bonds: 4

Polar Surface Area: 71.45

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.82

CX LogP: 4.35

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -1.25

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