ID: ALA4588783

Max Phase: Preclinical

Molecular Formula: C24H23ClN4O2

Molecular Weight: 434.93

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1Cc1cccc(Cl)c1

Standard InChI:  InChI=1S/C24H23ClN4O2/c25-19-3-1-2-16(12-19)14-29-15-18-5-4-17(13-21(18)23(29)30)22-6-9-26-24(28-22)27-20-7-10-31-11-8-20/h1-6,9,12-13,20H,7-8,10-11,14-15H2,(H,26,27,28)

Standard InChI Key:  LAQVJKBFAUVHEW-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: 434.93

Molecular Weight (Monoisotopic): 434.1510

AlogP: 4.54

#Rotatable Bonds: 5

Polar Surface Area: 67.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.89

CX Basic pKa: 3.84

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -1.17

References

1. Ji D, Zhang L, Zhu Q, Bai Y, Wu Y, Xu Y..  (2019)  Discovery of potent, orally bioavailable ERK1/2 inhibitors with isoindolin-1-one structure by structure-based drug design.,  164  [PMID:30605831] [10.1016/j.ejmech.2018.12.040]

Source

Source(1):

• Scientific Literature