ID: ALA4788138

Max Phase: Preclinical

Molecular Formula: C18H14N2O2

Molecular Weight: 290.32

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncc(-c2ccc(C(=O)O)cc2)cc1-c1ccccc1

Standard InChI:  InChI=1S/C18H14N2O2/c19-17-16(13-4-2-1-3-5-13)10-15(11-20-17)12-6-8-14(9-7-12)18(21)22/h1-11H,(H2,19,20)(H,21,22)

Standard InChI Key:  HMORBYIUCSXLFR-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: 290.32

Molecular Weight (Monoisotopic): 290.1055

AlogP: 3.70

#Rotatable Bonds: 3

Polar Surface Area: 76.21

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.02

CX Basic pKa: 7.02

CX LogP: 1.78

CX LogD: 1.26

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -0.30

References

1. Dow RL,Ammirati M,Bagley SW,Bhattacharya SK,Buckbinder L,Cortes C,El-Kattan AF,Ford K,Freeman GB,Guimarães CRW,Liu S,Niosi M,Skoura A,Tess D.  (2018)  2-Aminopyridine-Based Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 (MAP4K4) Inhibitors: Assessment of Mechanism-Based Safety.,  61  (7): [PMID:29570292] [10.1021/acs.jmedchem.8b00152]

Source

Source(1):

• Scientific Literature