ID: ALA136032

Max Phase: Preclinical

Molecular Formula: C16H21NO3

Molecular Weight: 275.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CC1CCCCC1)N[C@H](C(=O)O)c1ccccc1

Standard InChI:  InChI=1S/C16H21NO3/c18-14(11-12-7-3-1-4-8-12)17-15(16(19)20)13-9-5-2-6-10-13/h2,5-6,9-10,12,15H,1,3-4,7-8,11H2,(H,17,18)(H,19,20)/t15-/m0/s1

Standard InChI Key:  SGMXHAKGVGWLMV-HNNXBMFYSA-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: 275.35

Molecular Weight (Monoisotopic): 275.1521

AlogP: 2.90

#Rotatable Bonds: 5

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: 4.08

CX Basic pKa:

CX LogP: 2.91

CX LogD: -0.20

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: -0.64

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