ID: ALA5274920

Max Phase: Preclinical

Molecular Formula: C31H27N7O3

Molecular Weight: 545.60

Representations

Canonical SMILES:  C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cncc(NC(=O)[C@@H](N)Cc5ccccc5)c4)cc23)cc1

Standard InChI:  InChI=1S/C31H27N7O3/c1-2-28(39)34-23-11-8-20(9-12-23)30(40)36-29-25-16-21(10-13-27(25)37-38-29)22-15-24(18-33-17-22)35-31(41)26(32)14-19-6-4-3-5-7-19/h2-13,15-18,26H,1,14,32H2,(H,34,39)(H,35,41)(H2,36,37,38,40)/t26-/m0/s1

Standard InChI Key:  RKKBVXKJICHLRV-SANMLTNESA-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: 545.60

Molecular Weight (Monoisotopic): 545.2175

AlogP: 4.51

#Rotatable Bonds: 9

Polar Surface Area: 154.89

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.98

CX Basic pKa: 8.00

CX LogP: 3.94

CX LogD: 3.25

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.17

Np Likeness Score: -0.95

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