ID: ALA4572783

Max Phase: Preclinical

Molecular Formula: C17H12F2N2

Molecular Weight: 282.29

Molecule Type: Unknown

Representations

Canonical SMILES:  Fc1ccc2[nH]c(Cc3c[nH]c4c(F)cccc34)cc2c1

Standard InChI:  InChI=1S/C17H12F2N2/c18-12-4-5-16-10(6-12)7-13(21-16)8-11-9-20-17-14(11)2-1-3-15(17)19/h1-7,9,20-21H,8H2

Standard InChI Key:  KEZWBVBCRCZTMY-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: 282.29

Molecular Weight (Monoisotopic): 282.0969

AlogP: 4.52

#Rotatable Bonds: 2

Polar Surface Area: 31.58

Molecular Species: NEUTRAL

HBA: 0

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.54

Np Likeness Score: -1.05

References

1. Winston-McPherson GN, Xie H, Yang K, Li X, Shu D, Tang W..  (2019)  Discovery of 2,3'-diindolylmethanes as a novel class of PCSK9 modulators.,  29  (16): [PMID:31227343] [10.1016/j.bmcl.2019.06.014]

2. Xie H,Yang K,Winston-McPherson GN,Stapleton DS,Keller MP,Attie AD,Smith KA,Tang W.  (2020)  From methylene bridged diindole to carbonyl linked benzimidazoleindole: Development of potent and metabolically stable PCSK9 modulators.,  206  [PMID:32823006] [10.1016/j.ejmech.2020.112678]

Source

Source(1):

• Scientific Literature