5-((R)-4-((R)-3-methylmorpholino)-5a,6,8,9-tetrahydro-5H-pyrimido[5',4':4,5]pyrrolo[2,1-c][1,4]oxazin-2-yl)-1,3,4-thiadiazol-2-amine

ID: ALA4752187

PubChem CID: 162652947

Max Phase: Preclinical

Molecular Formula: C16H21N7O2S

Molecular Weight: 375.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1COCCN1c1nc(-c2nnc(N)s2)nc2c1C[C@@H]1COCCN21

Standard InChI:  InChI=1S/C16H21N7O2S/c1-9-7-24-4-2-22(9)13-11-6-10-8-25-5-3-23(10)14(11)19-12(18-13)15-20-21-16(17)26-15/h9-10H,2-8H2,1H3,(H2,17,21)/t9-,10-/m1/s1

Standard InChI Key:  WZAQTKRFGGBJAQ-NXEZZACHSA-N

Molfile:  

 
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   32.2997   -1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0050   -2.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7103   -1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7103   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0050   -0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.7100   -3.4756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   31.5174   -4.5447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0365   -3.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2277   -3.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.4174   -2.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4197   -4.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5061   -5.5040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3035   -5.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7096   -4.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1631   -4.3609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   36.5208   -4.8821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4752187

   ---

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

Calculated Properties

Molecular Weight: 375.46

Molecular Weight (Monoisotopic): 375.1477

AlogP: 0.56

#Rotatable Bonds: 2

Polar Surface Area: 102.52

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.96

CX Basic pKa: 2.42

CX LogP: 1.80

CX LogD: 1.80

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.81

Np Likeness Score: -1.00

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