ID: ALA5281785

Max Phase: Preclinical

Molecular Formula: C27H23N5O2

Molecular Weight: 449.51

Representations

Canonical SMILES:  O=C(Nc1n[nH]c2ccc(-c3cncc(NC[C@H](O)c4ccccc4)c3)cc12)c1ccccc1

Standard InChI:  InChI=1S/C27H23N5O2/c33-25(18-7-3-1-4-8-18)17-29-22-13-21(15-28-16-22)20-11-12-24-23(14-20)26(32-31-24)30-27(34)19-9-5-2-6-10-19/h1-16,25,29,33H,17H2,(H2,30,31,32,34)/t25-/m0/s1

Standard InChI Key:  OSTSMXLBOZDZHJ-VWLOTQADSA-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: 449.51

Molecular Weight (Monoisotopic): 449.1852

AlogP: 5.02

#Rotatable Bonds: 7

Polar Surface Area: 102.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.07

CX Basic pKa: 5.02

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: -1.08

References

1. Yang B, Zhang H, Li N, Gao L, Jiang H, Kan W, Yuan H, Li J, Zhao D, Xiong B, Zhou Y, Guo D, Liu T..  (2022)  Discovery of Novel N-(5-(Pyridin-3-yl)-1H-indazol-3-yl)benzamide Derivatives as Potent Cyclin-Dependent Kinase 7 Inhibitors for the Treatment of Autosomal Dominant Polycystic Kidney Disease.,  65  (23.0): [PMID:36384292] [10.1021/acs.jmedchem.2c01334]

Source

Source(1):

• Scientific Literature