MSC-2363318A

ID: ALA4871106

Chembl Id: CHEMBL4871106

Cas Number: 1379545-95-5

PubChem CID: 89808643

Product Number: M650774

Max Phase: Phase

Molecular Formula: C21H19ClF3N5O

Molecular Weight: 449.86

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Msc-2363318a | M-2698 | M2698 | MSC-2363318A | MSC2363318A | M2698|MSC2363318A|M2698 free base|1379545-95-5|M-2698|MSC-2363318A|0DXG50I4WD|CHEMBL4871106|1379545-95-5 (free base)|(S)-4-((2-(Azetidin-1-yl)-1-(4-chloro-3-(trifluoromethyl)phenyl)ethyl)amino)quinazoline-8-carboxamide|M2698(MSC-2363318A)|4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide|8-Quinazolinecarboxamide, 4-(((1S)-2-(1-azetidinyl)-1-(4-chloro-3-(trifluoromethyl)phenyl)ethyl)aShow More⌵

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

Standard InChI:  InChI=1S/C21H19ClF3N5O/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:  HXAUJHZZPCBFPN-QGZVFWFLSA-N

Alternative Forms

1. Parent:

   

   ALA4871106

   M2698

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 449.86

Molecular Weight (Monoisotopic): 449.1230

AlogP: 4.26

#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: 7.84

CX LogP: 3.52

CX LogD: 2.94

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: -1.44

References

1. Unpublished dataset, 

2. 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(2):

• Scientific Literature
• Clinical Candidates