ID: ALA5194912

Chembl Id: CHEMBL5194912

PubChem CID: 168285842

Max Phase: Preclinical

Molecular Formula: C23H39N3O5

Molecular Weight: 437.58

Names and Identifiers

Canonical SMILES:  CCCC1CCC(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/C23H39N3O5/c1-4-5-16-6-8-19(9-7-16)31-23(30)26-20(12-15(2)3)22(29)25-18(14-27)13-17-10-11-24-21(17)28/h14-20H,4-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t16?,17-,18+,19?,20+/m1/s1

Standard InChI Key:  BLRXSZOWSREMKN-WTJXOVOXSA-N

Alternative Forms

1. Parent:

   

   ALA5194912

   ---

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: 437.58

Molecular Weight (Monoisotopic): 437.2890

AlogP: 2.70

#Rotatable Bonds: 11

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: 12.74

CX Basic pKa: ┄

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: 0.63

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