(S)-(1-(6-(6-methoxypyridin-3-yl)quinazolin-4-yl)piperidin-3-yl)(4-methylpiperazin-1-yl)methanone

ID: ALA4454454

Chembl Id: CHEMBL4454454

PubChem CID: 155523599

Max Phase: Preclinical

Molecular Formula: C25H30N6O2

Molecular Weight: 446.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc3ncnc(N4CCC[C@H](C(=O)N5CCN(C)CC5)C4)c3c2)cn1

Standard InChI:  InChI=1S/C25H30N6O2/c1-29-10-12-30(13-11-29)25(32)20-4-3-9-31(16-20)24-21-14-18(5-7-22(21)27-17-28-24)19-6-8-23(33-2)26-15-19/h5-8,14-15,17,20H,3-4,9-13,16H2,1-2H3/t20-/m0/s1

Standard InChI Key:  DZQVHAFGMMDEPH-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA4454454

   ---

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: 446.56

Molecular Weight (Monoisotopic): 446.2430

AlogP: 2.69

#Rotatable Bonds: 4

Polar Surface Area: 74.69

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.94

CX LogP: 2.71

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: -1.62

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