(S)-2-((S)-2-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-3-phenylpropanamido)-3-methylbutanoic acid

ID: ALA4849631

Chembl Id: CHEMBL4849631

PubChem CID: 164610003

Max Phase: Preclinical

Molecular Formula: C25H31N3O6

Molecular Weight: 469.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C

Standard InChI:  InChI=1S/C25H31N3O6/c1-15(2)22(25(33)34)28-24(32)21(13-17-7-5-4-6-8-17)27-23(31)20(26-16(3)29)14-18-9-11-19(30)12-10-18/h4-12,15,20-22,30H,13-14H2,1-3H3,(H,26,29)(H,27,31)(H,28,32)(H,33,34)/t20-,21-,22-/m0/s1

Standard InChI Key:  ZQTNJKIOVQWDLB-FKBYEOEOSA-N

Alternative Forms

1. Parent:

   

   ALA4849631

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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: 469.54

Molecular Weight (Monoisotopic): 469.2213

AlogP: 1.39

#Rotatable Bonds: 11

Polar Surface Area: 144.83

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.94

CX Basic pKa: ┄

CX LogP: 2.06

CX LogD: -1.13

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: 0.12

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