ID: ALA4749221

Max Phase: Preclinical

Molecular Formula: C22H21N3O4

Molecular Weight: 391.43

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Cc1ccccc1)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C22H21N3O4/c26-19-9-8-18(21(28)24-19)25-13-16-10-15(6-7-17(16)22(25)29)12-23-20(27)11-14-4-2-1-3-5-14/h1-7,10,18H,8-9,11-13H2,(H,23,27)(H,24,26,28)

Standard InChI Key:  CGGOJJPTDGHQBH-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: 391.43

Molecular Weight (Monoisotopic): 391.1532

AlogP: 1.31

#Rotatable Bonds: 5

Polar Surface Area: 95.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.61

CX Basic pKa:

CX LogP: 0.90

CX LogD: 0.90

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.75

Np Likeness Score: -0.39

References

1. Hansen JD,Correa M,Alexander M,Nagy M,Huang D,Sapienza J,Lu G,LeBrun LA,Cathers BE,Zhang W,Tang Y,Ammirante M,Narla RK,Piccotti JR,Pourdehnad M,Lopez-Girona A.  (2021)  CC-90009: A Cereblon E3 Ligase Modulating Drug That Promotes Selective Degradation of GSPT1 for the Treatment of Acute Myeloid Leukemia.,  64  (4.0): [PMID:33591756] [10.1021/acs.jmedchem.0c01489]

Source

Source(1):

• Scientific Literature