ID: ALA4594206

Max Phase: Preclinical

Molecular Formula: C19H24N6O2

Molecular Weight: 368.44

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@@H]1COCCN21

Standard InChI:  InChI=1S/C19H24N6O2/c1-12-10-26-6-4-24(12)18-15-8-14-11-27-7-5-25(14)19(15)23-17(22-18)13-2-3-16(20)21-9-13/h2-3,9,12,14H,4-8,10-11H2,1H3,(H2,20,21)/t12-,14-/m1/s1

Standard InChI Key:  FFFOZOQSDJISHN-TZMCWYRMSA-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: 368.44

Molecular Weight (Monoisotopic): 368.1961

AlogP: 1.11

#Rotatable Bonds: 2

Polar Surface Area: 89.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.62

CX LogP: 2.59

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.84

Np Likeness Score: -0.49

References

1. Borsari C, Rageot D, Dall'Asen A, Bohnacker T, Melone A, Sele AM, Jackson E, Langlois JB, Beaufils F, Hebeisen P, Fabbro D, Hillmann P, Wymann MP..  (2019)  A Conformational Restriction Strategy for the Identification of a Highly Selective Pyrimido-pyrrolo-oxazine mTOR Inhibitor.,  62  (18): [PMID:31465220] [10.1021/acs.jmedchem.9b00972]

2. Borsari, Chiara, Keles, Erhan, Treyer, Andrea, De Pascale, Martina, Hebeisen, Paul, Hamburger, Matthias, Wymann, Matthias P..  (2021)  Second-generation tricyclic pyrimido-pyrrolo-oxazine mTOR inhibitor with predicted blood-brain barrier permeability,  12  (4.0): [PMID:34041490] [10.1039/d0md00408a]

Source

Source(1):

• Scientific Literature