(R)-6-fluoro-N-methyl-1-(4-(1-methyl-1H-pyrazol-5-yl)-6-(3-methylmorpholino)pyrimidin-2-yl)-1H-benzo[d]imidazol-2-amine

ID: ALA5191365

Chembl Id: CHEMBL5191365

PubChem CID: 147333875

Max Phase: Preclinical

Molecular Formula: C21H23FN8O

Molecular Weight: 422.47

Names and Identifiers

Canonical SMILES:  CNc1nc2ccc(F)cc2n1-c1nc(-c2ccnn2C)cc(N2CCOC[C@H]2C)n1

Standard InChI:  InChI=1S/C21H23FN8O/c1-13-12-31-9-8-29(13)19-11-16(17-6-7-24-28(17)3)26-21(27-19)30-18-10-14(22)4-5-15(18)25-20(30)23-2/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,25)/t13-/m1/s1

Standard InChI Key:  DCEBVYRHDUVKRR-CYBMUJFWSA-N

Alternative Forms

1. Parent:

   

   ALA5191365

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 422.47

Molecular Weight (Monoisotopic): 422.1979

AlogP: 2.62

#Rotatable Bonds: 4

Polar Surface Area: 85.92

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.67

CX LogP: 3.48

CX LogD: 3.47

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.63

References

1. Cheng B, Pan W, Xing Y, Xiao Y, Chen J, Xu Z..  (2022)  Recent advances in DDR (DNA damage response) inhibitors for cancer therapy.,  230  [PMID:35051747] [10.1016/j.ejmech.2022.114109]

Source

Source(1):

• Scientific Literature