ID: ALA4460774

Max Phase: Preclinical

Molecular Formula: C18H23N7O2S

Molecular Weight: 401.50

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3cn[nH]c3)nc12

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

Standard InChI Key:  YLXWBRLHEVXYBG-NEPJUHHUSA-N

Associated Targets(Human)

Cytochrome P450 3A4 53859 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Serine/threonine-protein kinase mTOR 114 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 401.50Molecular Weight (Monoisotopic): 401.1634AlogP: 1.93#Rotatable Bonds: 3
Polar Surface Area: 92.29Molecular Species: NEUTRALHBA: 9HBD: 1
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.21CX Basic pKa: 3.86CX LogP: 2.77CX LogD: 2.77
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.71Np Likeness Score: -1.26

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