ID: ALA5199685

Max Phase: Preclinical

Molecular Formula: C25H26N4O2

Molecular Weight: 414.51

Representations

Canonical SMILES:  CCc1ccccc1NC(=O)c1cncc(-c2ccc(C(=O)N3CCNCC3)cc2)c1

Standard InChI:  InChI=1S/C25H26N4O2/c1-2-18-5-3-4-6-23(18)28-24(30)22-15-21(16-27-17-22)19-7-9-20(10-8-19)25(31)29-13-11-26-12-14-29/h3-10,15-17,26H,2,11-14H2,1H3,(H,28,30)

Standard InChI Key:  XWFCMZNLRZFPFV-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: 414.51

Molecular Weight (Monoisotopic): 414.2056

AlogP: 3.61

#Rotatable Bonds: 5

Polar Surface Area: 74.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.82

CX LogP: 3.21

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.67

Np Likeness Score: -1.50

References

1. Yan Y, Xing C, Xiao Y, Shen X, Zhang Z, He C, Shi JB, Liu M, Liu X..  (2022)  Discovery and Anti-Inflammatory Activity Evaluation of a Novel CDK8 Inhibitor through Upregulation of IL-10 for the Treatment of Inflammatory Bowel Disease In Vivo.,  65  (10.0): [PMID:35536548] [10.1021/acs.jmedchem.2c00356]

Source

Source(1):

• Scientific Literature