ID: ALA4550616

Max Phase: Preclinical

Molecular Formula: C20H26N6O2

Molecular Weight: 382.47

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21

Standard InChI:  InChI=1S/C20H26N6O2/c1-12-7-17(21)22-9-16(12)18-23-19(25-3-5-27-10-13(25)2)15-8-14-11-28-6-4-26(14)20(15)24-18/h7,9,13-14H,3-6,8,10-11H2,1-2H3,(H2,21,22)/t13-,14-/m1/s1

Standard InChI Key:  RHOZVFIZEGRWGK-ZIAGYGMSSA-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: 382.47

Molecular Weight (Monoisotopic): 382.2117

AlogP: 1.42

#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: 6.73

CX LogP: 3.09

CX LogD: 2.99

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.83

Np Likeness Score: -0.40

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