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

ID: ALA4847988

Chembl Id: CHEMBL4847988

PubChem CID: 164617721

Max Phase: Preclinical

Molecular Formula: C20H29N3O6

Molecular Weight: 407.47

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H29N3O6/c1-11(2)17(20(28)29-5)23-18(26)12(3)21-19(27)16(22-13(4)24)10-14-6-8-15(25)9-7-14/h6-9,11-12,16-17,25H,10H2,1-5H3,(H,21,27)(H,22,24)(H,23,26)/t12-,16-,17-/m0/s1

Standard InChI Key:  SBSUKKVXQJFXBT-ZLIFDBKOSA-N

Alternative Forms

1. Parent:

   

   ALA4847988

   ---

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: 407.47

Molecular Weight (Monoisotopic): 407.2056

AlogP: 0.26

#Rotatable Bonds: 9

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: 0.55

CX LogD: 0.55

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: 0.08

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