ID: ALA4640297

Max Phase: Preclinical

Molecular Formula: C29H26ClN7O

Molecular Weight: 524.03

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C(=O)Nc2ccc(CN3CCC4C=NNC4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12

Standard InChI:  InChI=1S/C29H26ClN7O/c1-19-4-5-21(13-20(19)7-9-25-16-31-28-3-2-11-33-37(25)28)29(38)34-24-8-6-23(26(30)14-24)17-36-12-10-22-15-32-35-27(22)18-36/h2-6,8,11,13-16,22,27,35H,10,12,17-18H2,1H3,(H,34,38)

Standard InChI Key:  PCSKFQHKWWNIKM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 524.03

Molecular Weight (Monoisotopic): 523.1887

AlogP: 4.12

#Rotatable Bonds: 4

Polar Surface Area: 86.92

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.43

CX LogP: 4.30

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -1.62

References

1. Kaiser TM, Dentmon ZW, Dalloul CE, Sharma SK, Liotta DC..  (2020)  Accelerated Discovery of Novel Ponatinib Analogs with Improved Properties for the Treatment of Parkinson's Disease.,  11  (4): [PMID:32292555] [10.1021/acsmedchemlett.9b00612]

Source

Source(1):

• Scientific Literature