methyl (S)-4-(4-((((R)-2-amino-3-mercaptopropyl)amino)methyl)-[1,1'-biphenyl]-2-yl)-2-(2-(methylthio)ethyl)-4-oxobutanoate

ID: ALA5171806

Chembl Id: CHEMBL5171806

PubChem CID: 168270367

Max Phase: Preclinical

Molecular Formula: C24H32N2O3S2

Molecular Weight: 460.67

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](CCSC)CC(=O)c1cc(CNC[C@@H](N)CS)ccc1-c1ccccc1

Standard InChI:  InChI=1S/C24H32N2O3S2/c1-29-24(28)19(10-11-31-2)13-23(27)22-12-17(14-26-15-20(25)16-30)8-9-21(22)18-6-4-3-5-7-18/h3-9,12,19-20,26,30H,10-11,13-16,25H2,1-2H3/t19-,20-/m1/s1

Standard InChI Key:  GTCODKTVUIEGHO-WOJBJXKFSA-N

Alternative Forms

1. Parent:

   

   ALA5171806

   ---

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

Calculated Properties

Molecular Weight: 460.67

Molecular Weight (Monoisotopic): 460.1854

AlogP: 3.82

#Rotatable Bonds: 13

Polar Surface Area: 81.42

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.15

CX Basic pKa: 9.08

CX LogP: 3.32

CX LogD: 1.83

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.24

Np Likeness Score: -0.29

References

1. Korzeniecki C, Priefer R..  (2021)  Targeting KRAS mutant cancers by preventing signaling transduction in the MAPK pathway.,  211  [PMID:33228976] [10.1016/j.ejmech.2020.113006]

Source

Source(1):

• Scientific Literature