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

ID: ALA4851151

Chembl Id: CHEMBL4851151

PubChem CID: 164617325

Max Phase: Preclinical

Molecular Formula: C24H29N3O6

Molecular Weight: 455.51

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H29N3O6/c1-15(24(32)33-3)25-22(30)21(13-17-7-5-4-6-8-17)27-23(31)20(26-16(2)28)14-18-9-11-19(29)12-10-18/h4-12,15,20-21,29H,13-14H2,1-3H3,(H,25,30)(H,26,28)(H,27,31)/t15-,20-,21-/m0/s1

Standard InChI Key:  WTADNSPKNBOMTM-JHVJFLLYSA-N

Alternative Forms

1. Parent:

   

   ALA4851151

   ---

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: 455.51

Molecular Weight (Monoisotopic): 455.2056

AlogP: 0.84

#Rotatable Bonds: 10

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: 1.32

CX LogD: 1.32

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: 0.03

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