ID: ALA4532540

Max Phase: Preclinical

Molecular Formula: C28H29Cl2N7O3

Molecular Weight: 582.49

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1c(=O)c(-c2c(Cl)cc(NC(=O)OC(C)(C)C)cc2Cl)cc2cnc(N3CCN(c4ccncc4)CC3)nc21

Standard InChI:  InChI=1S/C28H29Cl2N7O3/c1-28(2,3)40-27(39)33-18-14-21(29)23(22(30)15-18)20-13-17-16-32-26(34-24(17)35(4)25(20)38)37-11-9-36(10-12-37)19-5-7-31-8-6-19/h5-8,13-16H,9-12H2,1-4H3,(H,33,39)

Standard InChI Key:  VXHWLQOFRCIQDJ-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: 582.49

Molecular Weight (Monoisotopic): 581.1709

AlogP: 5.37

#Rotatable Bonds: 4

Polar Surface Area: 105.48

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.69

CX Basic pKa: 8.70

CX LogP: 5.23

CX LogD: 4.39

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.34

Np Likeness Score: -1.27

References

1. Sinha A, Gindinova K, Mui E, Netzer WJ, Sinha SC..  (2019)  Development of Kinase Inactive PD173955 Analogues for Reducing Production of Aβ Peptides.,  10  (10): [PMID:31620229] [10.1021/acsmedchemlett.9b00213]

Source

Source(1):

• Scientific Literature