ID: ALA4574759

Max Phase: Preclinical

Molecular Formula: C20H24N6O2

Molecular Weight: 380.45

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ccc(-c2nc(N3C4CCC3COC4)c3c(n2)N2CCOC[C@H]2C3)cn1

Standard InChI:  InChI=1S/C20H24N6O2/c21-17-4-1-12(8-22-17)18-23-19-16(7-15-11-27-6-5-25(15)19)20(24-18)26-13-2-3-14(26)10-28-9-13/h1,4,8,13-15H,2-3,5-7,9-11H2,(H2,21,22)/t13?,14?,15-/m1/s1

Standard InChI Key:  XGLUOINQAVYTEU-YMAMQOFZSA-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: 380.45

Molecular Weight (Monoisotopic): 380.1961

AlogP: 1.25

#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: 6.59

CX LogP: 2.67

CX LogD: 2.61

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.83

Np Likeness Score: -0.33

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]

Source

Source(1):

• Scientific Literature