ID: ALA4780410

Max Phase: Preclinical

Molecular Formula: C19H17F6N7O

Molecular Weight: 473.38

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCN(c2ncnc3[nH]ncc23)CC1

Standard InChI:  InChI=1S/C19H17F6N7O/c20-18(21,22)10-5-11(19(23,24)25)7-13(6-10)30-17(33)29-12-1-3-32(4-2-12)16-14-8-28-31-15(14)26-9-27-16/h5-9,12H,1-4H2,(H2,29,30,33)(H,26,27,28,31)

Standard InChI Key:  KGUGNCJQOQZVJW-UHFFFAOYSA-N

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

Properties

Molecular Weight: 473.38

Molecular Weight (Monoisotopic): 473.1399

AlogP: 4.18

#Rotatable Bonds: 3

Polar Surface Area: 98.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.05

CX Basic pKa: 3.90

CX LogP: 3.14

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -1.90

References

1. Zhang J,Zou L,Tang P,Pan D,He Z,Yao D.  (2020)  Design, synthesis and biological evaluation of 1H-pyrazolo [3,4-d]pyrimidine derivatives as PAK1 inhibitors that trigger apoptosis, ER stress and anti-migration effect in MDA-MB-231 cells.,  194  [PMID:32222676] [10.1016/j.ejmech.2020.112220]

Source

Source(1):

• Scientific Literature