ID: ALA4567212

Max Phase: Preclinical

Molecular Formula: C24H21ClN6O2

Molecular Weight: 460.93

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1nccc1Nc1nccc(-c2ccc3c(c2)C(=O)N(C(CO)c2cccc(Cl)c2)C3)n1

Standard InChI:  InChI=1S/C24H21ClN6O2/c1-30-22(8-10-27-30)29-24-26-9-7-20(28-24)15-5-6-17-13-31(23(33)19(17)12-15)21(14-32)16-3-2-4-18(25)11-16/h2-12,21,32H,13-14H2,1H3,(H,26,28,29)

Standard InChI Key:  SCFLWNGBEZTNIR-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: 460.93

Molecular Weight (Monoisotopic): 460.1415

AlogP: 3.96

#Rotatable Bonds: 6

Polar Surface Area: 96.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.21

CX Basic pKa: 3.06

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -1.24

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