3-(3,4-dimethylphenyl)-1-isopropyl-4-methyl-1H-indene

ID: ALA1241578

Chembl Id: CHEMBL1241578

Cas Number: 1092787-12-6

PubChem CID: 24905145

Max Phase: Preclinical

Molecular Formula: C14H14BrN5O

Molecular Weight: 348.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)n1nc(-c2ccc(Br)c(O)c2)c2c(N)ncnc21

Standard InChI:  InChI=1S/C14H14BrN5O/c1-7(2)20-14-11(13(16)17-6-18-14)12(19-20)8-3-4-9(15)10(21)5-8/h3-7,21H,1-2H3,(H2,16,17,18)

Standard InChI Key:  ZLMVXCGWUJXFNP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1241578

   5-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-bromophenol

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

Calculated Properties

Molecular Weight: 348.20

Molecular Weight (Monoisotopic): 347.0382

AlogP: 3.12

#Rotatable Bonds: 2

Polar Surface Area: 89.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.68

CX Basic pKa: 3.74

CX LogP: 2.90

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -0.69

References

1. Apsel B, Blair JA, Gonzalez B, Nazif TM, Feldman ME, Aizenstein B, Hoffman R, Williams RL, Shokat KM, Knight ZA..  (2008)  Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases.,  4  (11): [PMID:18849971] [10.1038/nchembio.117]

2.  (2014)  Aminodihydrothiazine derivatives, 

3. Chen Y, Zhou X..  (2020)  Research progress of mTOR inhibitors.,  208  [PMID:32966896] [10.1016/j.ejmech.2020.112820]

4. Xu T, Sun D, Chen Y, Chen Y, Ouyang L..  (2020)  Targeting mTOR for fighting diseases: A revisited review of mTOR inhibitors.,  199  [PMID:32416459] [10.1016/j.ejmech.2020.112391]

Source

Source(2):

• Scientific Literature
• BindingDB Database