ID: ALA5183439

Max Phase: Preclinical

Molecular Formula: C25H22Cl2N4O2

Molecular Weight: 481.38

Representations

Canonical SMILES:  Cc1ncccc1-c1cc(Cn2ccn(C)c2=O)cc(C(=O)NCc2cc(Cl)cc(Cl)c2)c1

Standard InChI:  InChI=1S/C25H22Cl2N4O2/c1-16-23(4-3-5-28-16)19-8-18(15-31-7-6-30(2)25(31)33)9-20(12-19)24(32)29-14-17-10-21(26)13-22(27)11-17/h3-13H,14-15H2,1-2H3,(H,29,32)

Standard InChI Key:  UAGMSQLTELEUSP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 481.38

Molecular Weight (Monoisotopic): 480.1120

AlogP: 4.84

#Rotatable Bonds: 6

Polar Surface Area: 68.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.49

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.31

References

1. Chen X, Xu J, Wang X, Long G, You Q, Guo X..  (2021)  Targeting WD Repeat-Containing Protein 5 (WDR5): A Medicinal Chemistry Perspective.,  64  (15.0): [PMID:34283608] [10.1021/acs.jmedchem.1c00037]

Source

Source(1):

• Scientific Literature