(R)-4-(2-(1H-Imidazol-4-yl)-5-((S)-3-methylmorpholino)thiazolo[5,4-d]pyrimidin-7-yl)-3-methylmorpholine

ID: ALA4566380

Chembl Id: CHEMBL4566380

PubChem CID: 155560879

Max Phase: Preclinical

Molecular Formula: C18H23N7O2S

Molecular Weight: 401.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3c[nH]cn3)nc12

Standard InChI:  InChI=1S/C18H23N7O2S/c1-11-8-26-5-3-24(11)15-14-17(28-16(21-14)13-7-19-10-20-13)23-18(22-15)25-4-6-27-9-12(25)2/h7,10-12H,3-6,8-9H2,1-2H3,(H,19,20)/t11-,12+/m1/s1

Standard InChI Key:  UNNFHSHTKAWADU-NEPJUHHUSA-N

Alternative Forms

1. Parent:

   

   ALA4566380

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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: 401.50

Molecular Weight (Monoisotopic): 401.1634

AlogP: 1.93

#Rotatable Bonds: 3

Polar Surface Area: 92.29

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.50

CX Basic pKa: 5.15

CX LogP: 2.74

CX LogD: 2.73

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -0.88

References

1. Bonazzi S, Goold CP, Gray A, Thomsen NM, Nunez J, Karki RG, Gorde A, Biag JD, Malik HA, Sun Y, Liang G, Lubicka D, Salas S, Labbe-Giguere N, Keaney EP, McTighe S, Liu S, Deng L, Piizzi G, Lombardo F, Burdette D, Dodart JC, Wilson CJ, Peukert S, Curtis D, Hamann LG, Murphy LO..  (2020)  Discovery of a Brain-Penetrant ATP-Competitive Inhibitor of the Mechanistic Target of Rapamycin (mTOR) for CNS Disorders.,  63  (3): [PMID:31955578] [10.1021/acs.jmedchem.9b01398]

Source

Source(1):

• Scientific Literature