4-[(S)-2-Azetidin-1-yl-1-(4-fluoro-3-trifluoromethyl-phenyl)-ethylamino]-quinazoline-8-carboxylic acid amide

ID: ALA4846712

Chembl Id: CHEMBL4846712

PubChem CID: 67609228

Max Phase: Preclinical

Molecular Formula: C21H19F4N5O

Molecular Weight: 433.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(F)c(C(F)(F)F)c3)ncnc12

Standard InChI:  InChI=1S/C21H19F4N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1

Standard InChI Key:  CBBZXHUFHIEZHP-QGZVFWFLSA-N

Alternative Forms

1. Parent:

   

   ALA4846712

   4-[[(1S)-2-(azetidin-1-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide

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: 433.41

Molecular Weight (Monoisotopic): 433.1526

AlogP: 3.75

#Rotatable Bonds: 6

Polar Surface Area: 84.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.76

CX LogP: 3.05

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.58

Np Likeness Score: -1.49

References

1. DeSelm L, Huck B, Lan R, Neagu C, Potnick J, Xiao Y, Chen X, Jones R, Richardson TE, Heasley BH, Haxell T, Moore J, Tian H, Georgi K, Rohdich F, Sutton A, Johnson T, Mochalkin I, Jackson J, Lin J, Crowley L, Machl A, Clark A, Wilker E, Sherer B, Goutopoulos A..  (2021)  Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers.,  64  (19.0): [PMID:34596404] [10.1021/acs.jmedchem.1c01087]

Source

Source(1):

• Scientific Literature