ID: ALA5289915

Max Phase: Preclinical

Molecular Formula: C20H23FN6O2

Molecular Weight: 398.44

Representations

Canonical SMILES:  O=C(CCCCCCNc1ccc2ncnc(Nc3ccc(F)cc3)c2n1)NO

Standard InChI:  InChI=1S/C20H23FN6O2/c21-14-6-8-15(9-7-14)25-20-19-16(23-13-24-20)10-11-17(26-19)22-12-4-2-1-3-5-18(28)27-29/h6-11,13,29H,1-5,12H2,(H,22,26)(H,27,28)(H,23,24,25)

Standard InChI Key:  KURPBLSGRXAFKU-UHFFFAOYSA-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: 398.44

Molecular Weight (Monoisotopic): 398.1867

AlogP: 3.78

#Rotatable Bonds: 10

Polar Surface Area: 112.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.91

CX Basic pKa: 5.13

CX LogP: 3.36

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.23

Np Likeness Score: -1.22

References

1. Soltan OM, Shoman ME, Abdel-Aziz SA, Narumi A, Konno H, Abdel-Aziz M..  (2021)  Molecular hybrids: A five-year survey on structures of multiple targeted hybrids of protein kinase inhibitors for cancer therapy.,  225  [PMID:34450497] [10.1016/j.ejmech.2021.113768]

Source

Source(1):

• Scientific Literature