ID: ALA4762174

Max Phase: Preclinical

Molecular Formula: C17H22N6O2S

Molecular Weight: 374.47

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1COCCN1c1nc(-c2cnc(N)s2)nc2c1C[C@@H]1COCCN21

Standard InChI:  InChI=1S/C17H22N6O2S/c1-10-8-24-4-2-22(10)15-12-6-11-9-25-5-3-23(11)16(12)21-14(20-15)13-7-19-17(18)26-13/h7,10-11H,2-6,8-9H2,1H3,(H2,18,19)/t10-,11-/m1/s1

Standard InChI Key:  DZIVLAHVAHIFES-GHMZBOCLSA-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: 374.47

Molecular Weight (Monoisotopic): 374.1525

AlogP: 1.17

#Rotatable Bonds: 2

Polar Surface Area: 89.63

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.44

CX LogP: 2.37

CX LogD: 2.36

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.84

Np Likeness Score: -0.76

References

1. 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