ID: ALA4799332

Max Phase: Preclinical

Molecular Formula: C17H12ClN3O2

Molecular Weight: 325.76

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncc(-c2ccc(C(=O)O)nc2)cc1-c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C17H12ClN3O2/c18-13-4-1-10(2-5-13)14-7-12(9-21-16(14)19)11-3-6-15(17(22)23)20-8-11/h1-9H,(H2,19,21)(H,22,23)

Standard InChI Key:  FFJFULQSGQIYAA-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: 325.76

Molecular Weight (Monoisotopic): 325.0618

AlogP: 3.74

#Rotatable Bonds: 3

Polar Surface Area: 89.10

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.02

CX Basic pKa: 6.95

CX LogP: 1.45

CX LogD: 0.97

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -0.55

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