ID: ALA5277234

Max Phase: Preclinical

Molecular Formula: C28H32FN3O3

Molecular Weight: 477.58

Representations

Canonical SMILES:  Cc1noc(C)c1-c1ccc2c(c1)c(Cc1ccc(F)cc1)cn2CCCCCCCC(=O)NO

Standard InChI:  InChI=1S/C28H32FN3O3/c1-19-28(20(2)35-31-19)22-11-14-26-25(17-22)23(16-21-9-12-24(29)13-10-21)18-32(26)15-7-5-3-4-6-8-27(33)30-34/h9-14,17-18,34H,3-8,15-16H2,1-2H3,(H,30,33)

Standard InChI Key:  VKSHXRYAERJOBI-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: 477.58

Molecular Weight (Monoisotopic): 477.2428

AlogP: 6.49

#Rotatable Bonds: 11

Polar Surface Area: 80.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.91

CX Basic pKa: 1.42

CX LogP: 5.84

CX LogD: 5.83

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.15

Np Likeness Score: -1.01

References

1. Han Y, Dong W, Guo Q, Li X, Huang L..  (2020)  The importance of indole and azaindole scaffold in the development of antitumor agents.,  203  [PMID:32688198] [10.1016/j.ejmech.2020.112506]

Source

Source(1):

• Scientific Literature