ID: ALA3142354

Max Phase: Preclinical

Molecular Formula: C24H47N3O5

Molecular Weight: 457.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC(O)[C@H](CCC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C

Standard InChI:  InChI=1S/C24H47N3O5/c1-10-12-14-18(28)17(13-11-2)25-21(29)19(15(3)4)26-22(30)20(16(5)6)27-23(31)32-24(7,8)9/h15-20,28H,10-14H2,1-9H3,(H,25,29)(H,26,30)(H,27,31)/t17-,18?,19-,20-/m0/s1

Standard InChI Key:  RBZZOEXGSSEUSS-GFDAQUBOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 457.66

Molecular Weight (Monoisotopic): 457.3516

AlogP: 3.51

#Rotatable Bonds: 13

Polar Surface Area: 116.76

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.76

CX Basic pKa:

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: 0.21

References

1. Kratzel M, Hiessböck R, Bernkop-Schnürch A..  (1998)  Auxiliary agents for the peroral administration of peptide and protein drugs: synthesis and evaluation of novel pepstatin analogues.,  41  (13): [PMID:9632367] [10.1021/jm980015w]

Source

Source(1):

• Scientific Literature