ID: ALA5266169

Max Phase: Preclinical

Molecular Formula: C26H26F3N5O

Molecular Weight: 481.52

Representations

Canonical SMILES:  Cc1ccc(-c2cnccn2)c(C(=O)N2CCC3(CC3)C[C@H]2CNc2cccc(C(F)(F)F)n2)c1

Standard InChI:  InChI=1S/C26H26F3N5O/c1-17-5-6-19(21-16-30-10-11-31-21)20(13-17)24(35)34-12-9-25(7-8-25)14-18(34)15-32-23-4-2-3-22(33-23)26(27,28)29/h2-6,10-11,13,16,18H,7-9,12,14-15H2,1H3,(H,32,33)/t18-/m0/s1

Standard InChI Key:  CAGBBRIZNIONRT-SFHVURJKSA-N

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

Properties

Molecular Weight: 481.52

Molecular Weight (Monoisotopic): 481.2089

AlogP: 5.36

#Rotatable Bonds: 5

Polar Surface Area: 71.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.97

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.53

Np Likeness Score: -1.03

References

1. Liu J, Han J, Izawa K, Sato T, White S, Meanwell NA, Soloshonok VA..  (2020)  Cyclic tailor-made amino acids in the design of modern pharmaceuticals.,  208  [PMID:32966895] [10.1016/j.ejmech.2020.112736]

Source

Source(1):

• Scientific Literature