ID: ALA5206280

Max Phase: Preclinical

Molecular Formula: C15H23N5O2

Molecular Weight: 305.38

Representations

Canonical SMILES:  CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)NC3CC3)C2)n[nH]1

Standard InChI:  InChI=1S/C15H23N5O2/c1-9(2)12-7-13(19-18-12)14(21)20-6-5-11(8-20)17-15(22)16-10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,18,19)(H2,16,17,22)/t11-/m1/s1

Standard InChI Key:  WNSMPEBHTSITSG-LLVKDONJSA-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: 305.38

Molecular Weight (Monoisotopic): 305.1852

AlogP: 1.21

#Rotatable Bonds: 4

Polar Surface Area: 90.12

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.12

CX Basic pKa: 0.99

CX LogP: 0.37

CX LogD: 0.37

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -2.15

References

1. Tang K, Jiao LM, Qi YR, Wang TC, Li YL, Xu JL, Wang ZW, Yu B, Liu HM, Zhao W..  (2022)  Discovery of Novel Pyrazole-Based KDM5B Inhibitor TK-129 and Its Protective Effects on Myocardial Remodeling and Fibrosis.,  65  (19.0): [PMID:36112701] [10.1021/acs.jmedchem.2c00797]

Source

Source(1):

• Scientific Literature