ID: ALA5281410

Max Phase: Preclinical

Molecular Formula: C18H17ClIN3O3

Molecular Weight: 485.71

Representations

Canonical SMILES:  C=CC(=O)NC1CCN(C(=O)c2cc(=O)c3cc(Cl)c(I)cc3[nH]2)CC1

Standard InChI:  InChI=1S/C18H17ClIN3O3/c1-2-17(25)21-10-3-5-23(6-4-10)18(26)15-9-16(24)11-7-12(19)13(20)8-14(11)22-15/h2,7-10H,1,3-6H2,(H,21,25)(H,22,24)

Standard InChI Key:  OHWMUGITLKWUAO-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: 485.71

Molecular Weight (Monoisotopic): 485.0003

AlogP: 2.69

#Rotatable Bonds: 3

Polar Surface Area: 82.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.77

CX Basic pKa: 0.02

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.52

Np Likeness Score: -0.94

References

1. Cheng R, Lv X, Bu H, Xu Q, Wu J, Xie K, Tang J, Wang L, Zhuang J, Zhang Y, Zhang Y, Yan C, Lai Y..  (2022)  Design, synthesis, and evaluation of 4(1H)-quinolinone and urea derivatives as KRAS^G12C inhibitors with potent antitumor activity against KRAS-mutant non-small cell lung cancer.,  244  [PMID:36228411] [10.1016/j.ejmech.2022.114808]

Source

Source(1):

• Scientific Literature