ID: ALA1221890

Max Phase: Preclinical

Molecular Formula: C8H15N3O4

Molecular Weight: 217.22

Molecule Type: Protein

Representations

Synonyms (1): Ala-Gly-Ala
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C8H15N3O4/c1-4(9)7(13)10-3-6(12)11-5(2)8(14)15/h4-5H,3,9H2,1-2H3,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1

Standard InChI Key:  ZVFVBBGVOILKPO-WHFBIAKZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 217.22

Molecular Weight (Monoisotopic): 217.1063

AlogP: -1.96

#Rotatable Bonds: 5

Polar Surface Area: 121.52

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.88

CX Basic pKa: 8.09

CX LogP: -4.49

CX LogD: -4.56

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.43

Np Likeness Score: -0.69

References

1. Van Zeebroeck G, Bonini BM, Versele M, Thevelein JM..  (2009)  Transport and signaling via the amino acid binding site of the yeast Gap1 amino acid transceptor.,  5  (1): [PMID:19060912] [10.1038/nchembio.132]

Source

Source(1):

• Scientific Literature