(5S)-5-(((2S,3R)-2-(((R)-2-amino-3-mercaptopropyl)amino)-3-methylpentyl)oxy)-2-(2-(methylsulfonyl)ethyl)-4-oxo-6-phenylhexanoic acid

ID: ALA5175962

Chembl Id: CHEMBL5175962

PubChem CID: 168277340

Max Phase: Preclinical

Molecular Formula: C24H40N2O6S2

Molecular Weight: 516.73

Names and Identifiers

Canonical SMILES:  CCC(C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)CC(CCS(C)(=O)=O)C(=O)O)NC[C@@H](N)CS

Standard InChI:  InChI=1S/C24H40N2O6S2/c1-4-17(2)21(26-14-20(25)16-33)15-32-23(12-18-8-6-5-7-9-18)22(27)13-19(24(28)29)10-11-34(3,30)31/h5-9,17,19-21,23,26,33H,4,10-16,25H2,1-3H3,(H,28,29)/t17?,19?,20-,21-,23+/m1/s1

Standard InChI Key:  QFDNQBXBQOLZDB-KMRXKNKCSA-N

Alternative Forms

1. Parent:

   

   ALA5175962

   ---

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: 516.73

Molecular Weight (Monoisotopic): 516.2328

AlogP: 1.97

#Rotatable Bonds: 18

Polar Surface Area: 135.79

Molecular Species: ZWITTERION

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.55

CX Basic pKa: 9.51

CX LogP: -0.52

CX LogD: -0.61

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.22

Np Likeness Score: 0.16

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