ID: ALA3900178

Max Phase: Preclinical

Molecular Formula: C15H13N3O2

Molecular Weight: 267.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C(=O)O)c2c(C)nn(-c3ccccc3)c2n1

Standard InChI:  InChI=1S/C15H13N3O2/c1-9-8-12(15(19)20)13-10(2)17-18(14(13)16-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,19,20)

Standard InChI Key:  GGNIHFFEYHWPQO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 267.29

Molecular Weight (Monoisotopic): 267.1008

AlogP: 2.74

#Rotatable Bonds: 2

Polar Surface Area: 68.01

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.52

CX Basic pKa: 1.45

CX LogP: 2.15

CX LogD: -1.22

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.69

References

1.  (2016)  Small molecule inhibitors of MCL-1 and uses thereof, 

2. Miyachi H, Yuzuriha T, Tabata R, Fukuda S, Nunomura K, Lin B, Kobayashi T, Ishimoto K, Doi T, Tachibana K..  (2019)  Structural development of 1H-pyrazolo-[3,4-b]pyridine-4-carboxylic acid derivatives as human peroxisome proliferator-activated receptor alpha (PPARα)-selective agonists.,  29  (16): [PMID:31320147] [10.1016/j.bmcl.2019.06.062]

Source

Source(2):

• Scientific Literature
• BindingDB Database