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

ID: ALA4848988

Chembl Id: CHEMBL4848988

PubChem CID: 164614910

Max Phase: Preclinical

Molecular Formula: C30H35N3O6

Molecular Weight: 533.63

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H35N3O6/c1-18(2)27(30(38)39-4)33-29(37)26(17-21-9-12-22-7-5-6-8-23(22)15-21)32-28(36)25(31-19(3)34)16-20-10-13-24(35)14-11-20/h5-15,18,25-27,35H,16-17H2,1-4H3,(H,31,34)(H,32,36)(H,33,37)/t25-,26-,27-/m0/s1

Standard InChI Key:  HKRGFUXFRPGBNW-QKDODKLFSA-N

Alternative Forms

1. Parent:

   

   ALA4848988

   ---

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: 533.63

Molecular Weight (Monoisotopic): 533.2526

AlogP: 2.63

#Rotatable Bonds: 11

Polar Surface Area: 133.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.50

CX Basic pKa: ┄

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.28

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