ID: ALA4779507

Max Phase: Preclinical

Molecular Formula: C19H15ClN2O3

Molecular Weight: 354.79

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncc(-c2ccc(OCC(=O)O)cc2)cc1-c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C19H15ClN2O3/c20-15-5-1-13(2-6-15)17-9-14(10-22-19(17)21)12-3-7-16(8-4-12)25-11-18(23)24/h1-10H,11H2,(H2,21,22)(H,23,24)

Standard InChI Key:  TYUVOSCOPCOESA-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: 354.79

Molecular Weight (Monoisotopic): 354.0771

AlogP: 4.11

#Rotatable Bonds: 5

Polar Surface Area: 85.44

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.80

CX Basic pKa: 6.03

CX LogP: 2.11

CX LogD: 0.85

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -0.67

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