ID: ALA4542182

Max Phase: Preclinical

Molecular Formula: C20H26N6O3

Molecular Weight: 398.47

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21

Standard InChI:  InChI=1S/C20H26N6O3/c1-12-10-28-5-3-25(12)19-14-7-13-11-29-6-4-26(13)20(14)24-18(23-19)15-9-22-17(21)8-16(15)27-2/h8-9,12-13H,3-7,10-11H2,1-2H3,(H2,21,22)/t12-,13-/m1/s1

Standard InChI Key:  IXCKXAAJTCORGW-CHWSQXEVSA-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: 398.47

Molecular Weight (Monoisotopic): 398.2066

AlogP: 1.12

#Rotatable Bonds: 3

Polar Surface Area: 98.86

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.07

CX LogP: 2.39

CX LogD: 2.21

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.82

Np Likeness Score: -0.27

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