ID: ALA5219996

Max Phase: Preclinical

Molecular Formula: C29H43N3O7

Molecular Weight: 545.68

Representations

Canonical SMILES:  CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O/C=C/c1ccccc1

Standard InChI:  InChI=1S/C29H43N3O7/c1-28(2,3)38-26(35)30-18-11-10-15-22(31-27(36)39-29(4,5)6)24(33)32-19-12-16-23(32)25(34)37-20-17-21-13-8-7-9-14-21/h7-9,13-14,17,20,22-23H,10-12,15-16,18-19H2,1-6H3,(H,30,35)(H,31,36)/b20-17+/t22-,23-/m0/s1

Standard InChI Key:  IZWDOJCCQOOLPD-PDHYUIRDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 545.68

Molecular Weight (Monoisotopic): 545.3101

AlogP: 4.78

#Rotatable Bonds: 10

Polar Surface Area: 123.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.21

CX Basic pKa:

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -0.13

References

1. Vivesh, Kaur B, Jaglan S, Rani S, Batra Y, Singh P..  (2022)  Proline based rationally designed peptide esters against dipeptidyl peptidase-4: Highly potent anti-diabetic agents.,  76  [PMID:36209967] [10.1016/j.bmcl.2022.129018]

Source

Source(1):

• Scientific Literature