ID: ALA5195656

Chembl Id: CHEMBL5195656

PubChem CID: 168285459

Max Phase: Preclinical

Molecular Formula: C20H33N3O5

Molecular Weight: 395.50

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)OC1CCCCC1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O

Standard InChI:  InChI=1S/C20H33N3O5/c1-13(2)10-17(23-20(27)28-16-6-4-3-5-7-16)19(26)22-15(12-24)11-14-8-9-21-18(14)25/h12-17H,3-11H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)/t14-,15+,17+/m1/s1

Standard InChI Key:  JAZGKZKQQSCVMM-VYDXJSESSA-N

Alternative Forms

1. Parent:

   

   ALA5195656

   ---

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

Calculated Properties

Molecular Weight: 395.50

Molecular Weight (Monoisotopic): 395.2420

AlogP: 1.67

#Rotatable Bonds: 9

Polar Surface Area: 113.60

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.79

CX Basic pKa: ┄

CX LogP: 1.35

CX LogD: 1.35

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: 0.64

References

1. Li Petri G, Di Martino S, De Rosa M..  (2022)  Peptidomimetics: An Overview of Recent Medicinal Chemistry Efforts toward the Discovery of Novel Small Molecule Inhibitors.,  65  (11.0): [PMID:35604326] [10.1021/acs.jmedchem.2c00123]

Source

Source(1):

• Scientific Literature