ID: ALA4863339

Max Phase: Preclinical

Molecular Formula: C33H33FN6O2

Molecular Weight: 564.67

Molecule Type: Unknown

Representations

Canonical SMILES:  C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12

Standard InChI:  InChI=1S/C33H33FN6O2/c1-2-20-6-3-7-21-14-24(41)15-25(27(20)21)29-28(34)30-26(16-35-29)31(39-17-22-8-9-23(18-39)36-22)38-32(37-30)42-19-33-10-4-12-40(33)13-5-11-33/h1,3,6-7,14-16,22-23,36,41H,4-5,8-13,17-19H2

Standard InChI Key:  JFYPNKVDMZEUOJ-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: 564.67

Molecular Weight (Monoisotopic): 564.2649

AlogP: 4.62

#Rotatable Bonds: 5

Polar Surface Area: 86.64

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.00

CX Basic pKa: 10.03

CX LogP: 4.26

CX LogD: 0.94

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.34

Np Likeness Score: -0.25

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