(S)-methyl 2-((S)-2-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-3-(naphthalen-2-yl)propanamido)-3-hydroxypropanoate

ID: ALA4866639

Chembl Id: CHEMBL4866639

PubChem CID: 164625042

Max Phase: Preclinical

Molecular Formula: C28H31N3O7

Molecular Weight: 521.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O

Standard InChI:  InChI=1S/C28H31N3O7/c1-17(33)29-23(14-18-8-11-22(34)12-9-18)26(35)30-24(27(36)31-25(16-32)28(37)38-2)15-19-7-10-20-5-3-4-6-21(20)13-19/h3-13,23-25,32,34H,14-16H2,1-2H3,(H,29,33)(H,30,35)(H,31,36)/t23-,24-,25-/m0/s1

Standard InChI Key:  HRHFXUQYZVLNNH-SDHOMARFSA-N

Alternative Forms

1. Parent:

   

   ALA4866639

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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: 521.57

Molecular Weight (Monoisotopic): 521.2162

AlogP: 0.97

#Rotatable Bonds: 11

Polar Surface Area: 154.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.50

CX Basic pKa: ┄

CX LogP: 1.26

CX LogD: 1.26

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: 0.18

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