ID: ALA4798234

Max Phase: Preclinical

Molecular Formula: C29H29FN4O6

Molecular Weight: 548.57

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)Cn1cnc2cc(NC(=O)CCCOc3ccc(F)cc3)c(Oc3cccc(N(C)C)c3)cc2c1=O

Standard InChI:  InChI=1S/C29H29FN4O6/c1-33(2)20-6-4-7-22(14-20)40-26-15-23-24(31-18-34(29(23)37)17-28(36)38-3)16-25(26)32-27(35)8-5-13-39-21-11-9-19(30)10-12-21/h4,6-7,9-12,14-16,18H,5,8,13,17H2,1-3H3,(H,32,35)

Standard InChI Key:  JBPAHTIOTZIBKX-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: 548.57

Molecular Weight (Monoisotopic): 548.2071

AlogP: 4.36

#Rotatable Bonds: 11

Polar Surface Area: 111.99

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.86

CX Basic pKa: 4.35

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -1.52

References

1. Ma Y,Yang J,Wei X,Pei Y,Ye J,Li X,Si G,Tian J,Dong Y,Liu G.  (2020)  Nonpeptidic quinazolinone derivatives as dual nucleotide-binding oligomerization domain-like receptor 1/2 antagonists for adjuvant cancer chemotherapy.,  207  [PMID:32920426] [10.1016/j.ejmech.2020.112723]

Source

Source(1):

• Scientific Literature