ID: ALA4859236

Max Phase: Preclinical

Molecular Formula: C31H32ClFN6O2

Molecular Weight: 575.09

Molecule Type: Unknown

Representations

Canonical SMILES:  Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)c2c(Cl)cccc2c1

Standard InChI:  InChI=1S/C31H32ClFN6O2/c32-24-5-1-4-18-12-21(40)13-22(25(18)24)27-26(33)28-23(14-34-27)29(38-15-19-6-7-20(16-38)35-19)37-30(36-28)41-17-31-8-2-10-39(31)11-3-9-31/h1,4-5,12-14,19-20,35,40H,2-3,6-11,15-17H2

Standard InChI Key:  SVDARLQVJBVTRW-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: 575.09

Molecular Weight (Monoisotopic): 574.2259

AlogP: 5.29

#Rotatable Bonds: 5

Polar Surface Area: 86.64

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.00

CX Basic pKa: 10.03

CX LogP: 4.71

CX LogD: 1.39

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.33

Np Likeness Score: -0.30

References

1. Kargbo RB..  (2021)  Targeting KRAS G12D Mutant for the Potential Treatment of Pancreatic Cancer.,  12  (11.0): [PMID:34795853] [10.1021/acsmedchemlett.1c00545]

Source

Source(1):

• Scientific Literature