ID: ALA5282721

Max Phase: Preclinical

Molecular Formula: C27H20ClN7O2

Molecular Weight: 509.96

Representations

Canonical SMILES:  COc1ccc(Nc2nn3c(N)c(C#N)c(-c4cccc(Cl)c4)nc3c2C(=O)Nc2ccccc2)cc1

Standard InChI:  InChI=1S/C27H20ClN7O2/c1-37-20-12-10-19(11-13-20)31-25-22(27(36)32-18-8-3-2-4-9-18)26-33-23(16-6-5-7-17(28)14-16)21(15-29)24(30)35(26)34-25/h2-14H,30H2,1H3,(H,31,34)(H,32,36)

Standard InChI Key:  IMKVTKKWANCRPC-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: 509.96

Molecular Weight (Monoisotopic): 509.1367

AlogP: 5.51

#Rotatable Bonds: 6

Polar Surface Area: 130.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.55

CX Basic pKa: 1.54

CX LogP: 6.68

CX LogD: 6.68

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -1.64

References

1. Hammouda MM, Gaffer HE, Elattar KM..  (2022)  Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold.,  13  (10.0): [PMID:36325400] [10.1039/d2md00192f]

Source

Source(1):

• Scientific Literature