ID: ALA5220217

Max Phase: Preclinical

Molecular Formula: C13H14N2O

Molecular Weight: 214.27

Representations

Canonical SMILES:  Cc1cccc(Oc2ccc(N)cn2)c1C

Standard InChI:  InChI=1S/C13H14N2O/c1-9-4-3-5-12(10(9)2)16-13-7-6-11(14)8-15-13/h3-8H,14H2,1-2H3

Standard InChI Key:  XINLHLGITRDWJY-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: 214.27

Molecular Weight (Monoisotopic): 214.1106

AlogP: 3.07

#Rotatable Bonds: 2

Polar Surface Area: 48.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.37

CX LogP: 3.05

CX LogD: 3.05

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: -1.42

References

1. Narayanan D, Tran KT, Pallesen JS, Solbak SMØ, Qin Y, Mukminova E, Luchini M, Vasilyeva KO, González Chichón D, Goutsiou G, Poulsen C, Haapanen N, Popowicz GM, Sattler M, Olagnier D, Gajhede M, Bach A..  (2022)  Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.,  65  (21.0): [PMID:36263945] [10.1021/acs.jmedchem.2c00830]

Source

Source(1):

• Scientific Literature