ID: ALA1088973

Max Phase: Preclinical

Molecular Formula: C33H41N9O3

Molecular Weight: 611.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C6CCC5COC6)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1

Standard InChI:  InChI=1S/C33H41N9O3/c1-39-14-16-40(17-15-39)25-8-6-24(7-9-25)35-33(43)34-23-4-2-22(3-5-23)30-36-31(41-26-10-11-27(41)19-44-18-26)38-32(37-30)42-28-12-13-29(42)21-45-20-28/h2-9,26-29H,10-21H2,1H3,(H2,34,35,43)

Standard InChI Key:  HJOMTSHJHSGRKP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 611.75

Molecular Weight (Monoisotopic): 611.3332

AlogP: 3.67

#Rotatable Bonds: 6

Polar Surface Area: 111.22

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.44

CX Basic pKa: 7.85

CX LogP: 5.59

CX LogD: 4.98

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.43

Np Likeness Score: -0.99

References

1. Zask A, Verheijen JC, Richard DJ, Kaplan J, Curran K, Toral-Barza L, Lucas J, Hollander I, Yu K..  (2010)  Discovery of 2-ureidophenyltriazines bearing bridged morpholines as potent and selective ATP-competitive mTOR inhibitors.,  20  (8): [PMID:20227881] [10.1016/j.bmcl.2010.02.045]

2. Verheijen JC, Richard DJ, Curran K, Kaplan J, Yu K, Zask A..  (2010)  2-Arylureidophenyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)triazines as highly potent and selective ATP competitive mTOR inhibitors: optimization of human microsomal stability.,  20  (8): [PMID:20223663] [10.1016/j.bmcl.2010.02.031]

Source

Source(1):

• Scientific Literature