ID: ALA4538499

Max Phase: Preclinical

Molecular Formula: C13H14N6OS

Molecular Weight: 302.36

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1COCCN1c1ncnc2sc(-c3cc[nH]n3)nc12

Standard InChI:  InChI=1S/C13H14N6OS/c1-8-6-20-5-4-19(8)11-10-13(15-7-14-11)21-12(17-10)9-2-3-16-18-9/h2-3,7-8H,4-6H2,1H3,(H,16,18)/t8-/m1/s1

Standard InChI Key:  ODBIQRURBNVYGH-MRVPVSSYSA-N

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

Properties

Molecular Weight: 302.36

Molecular Weight (Monoisotopic): 302.0950

AlogP: 1.70

#Rotatable Bonds: 2

Polar Surface Area: 79.82

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.61

CX Basic pKa: 2.30

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -1.80

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