ID: ALA135786

Max Phase: Preclinical

Molecular Formula: C17H23NO3

Molecular Weight: 289.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCC1CCCCC1)N[C@H](C(=O)O)c1ccccc1

Standard InChI:  InChI=1S/C17H23NO3/c19-15(12-11-13-7-3-1-4-8-13)18-16(17(20)21)14-9-5-2-6-10-14/h2,5-6,9-10,13,16H,1,3-4,7-8,11-12H2,(H,18,19)(H,20,21)/t16-/m0/s1

Standard InChI Key:  AODMAPCAXFYMGW-INIZCTEOSA-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: 289.38

Molecular Weight (Monoisotopic): 289.1678

AlogP: 3.29

#Rotatable Bonds: 6

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.01

CX Basic pKa:

CX LogP: 3.35

CX LogD: 0.20

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.84

Np Likeness Score: -0.51

References

1. Leone-Bay A, Santiago N, Achan D, Chaudhary K, DeMorin F, Falzarano L, Haas S, Kalbag S, Kaplan D, Leipold H..  (1995)  N-acylated alpha-amino acids as novel oral delivery agents for proteins.,  38  (21): [PMID:7473553] [10.1021/jm00021a015]

Source

Source(1):

• Scientific Literature