(S)-methyl 2-((S)-2-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-3-phenylpropanamido)-3-methylbutanoate

ID: ALA4876512

Chembl Id: CHEMBL4876512

PubChem CID: 164628519

Max Phase: Preclinical

Molecular Formula: C26H33N3O6

Molecular Weight: 483.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C

Standard InChI:  InChI=1S/C26H33N3O6/c1-16(2)23(26(34)35-4)29-25(33)22(14-18-8-6-5-7-9-18)28-24(32)21(27-17(3)30)15-19-10-12-20(31)13-11-19/h5-13,16,21-23,31H,14-15H2,1-4H3,(H,27,30)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1

Standard InChI Key:  QLIFHNUSJPGHSH-VABKMULXSA-N

Alternative Forms

1. Parent:

   

   ALA4876512

   ---

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

Calculated Properties

Molecular Weight: 483.57

Molecular Weight (Monoisotopic): 483.2369

AlogP: 1.48

#Rotatable Bonds: 11

Polar Surface Area: 133.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.50

CX Basic pKa: ┄

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: 0.09

References

1. Garcia-Marin J, Griera-Merino M, Matamoros-Recio A, de Frutos S, Rodríguez-Puyol M, Alajarín R, Vaquero JJ, Rodríguez-Puyol D..  (2021)  Tripeptides as Integrin-Linked Kinase Modulating Agents Based on a Protein-Protein Interaction with α-Parvin.,  12  (11.0): [PMID:34790291] [10.1021/acsmedchemlett.1c00183]

Source

Source(1):

• Scientific Literature