ID: ALA5178275

Chembl Id: CHEMBL5178275

PubChem CID: 168277851

Max Phase: Preclinical

Molecular Formula: C24H41N3O5

Molecular Weight: 451.61

Names and Identifiers

Canonical SMILES:  CCCCC1CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@H]2CCNC2=O)CC1

Standard InChI:  InChI=1S/C24H41N3O5/c1-4-5-6-17-7-9-20(10-8-17)32-24(31)27-21(13-16(2)3)23(30)26-19(15-28)14-18-11-12-25-22(18)29/h15-21H,4-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/t17?,18-,19+,20?,21+/m1/s1

Standard InChI Key:  FOLCUFKJHSQMEL-JRXKHZKBSA-N

Alternative Forms

1. Parent:

   

   ALA5178275

   ---

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: 451.61

Molecular Weight (Monoisotopic): 451.3046

AlogP: 3.09

#Rotatable Bonds: 12

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: 12.73

CX Basic pKa: ┄

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: 0.66

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