ID: ALA4790423

Max Phase: Preclinical

Molecular Formula: C25H25FN4O4

Molecular Weight: 464.50

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CN1CCN(C(=O)C2CC2)CC1)Nc1ccc(Oc2cc(=O)[nH]c3ccccc23)c(F)c1

Standard InChI:  InChI=1S/C25H25FN4O4/c26-19-13-17(27-24(32)15-29-9-11-30(12-10-29)25(33)16-5-6-16)7-8-21(19)34-22-14-23(31)28-20-4-2-1-3-18(20)22/h1-4,7-8,13-14,16H,5-6,9-12,15H2,(H,27,32)(H,28,31)

Standard InChI Key:  AMCCRMNZCDFKRM-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: 464.50

Molecular Weight (Monoisotopic): 464.1860

AlogP: 2.95

#Rotatable Bonds: 6

Polar Surface Area: 94.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.83

CX Basic pKa: 4.91

CX LogP: 1.77

CX LogD: 1.77

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.59

Np Likeness Score: -1.70

References

1. Xue L,Deng D,Zheng S,Tang M,Yang Z,Pei H,Chen Y,Yang T,Liu K,Ye H,Chen L.  (2020)  Design, synthesis and discovery of 2(1H)-quinolone derivatives for the treatment of pulmonary fibrosis through inhibition of TGF-β/smad dependent and independent pathway.,  197  [PMID:32334267] [10.1016/j.ejmech.2020.112259]

Source

Source(1):

• Scientific Literature