ID: ALA382777

Max Phase: Preclinical

Molecular Formula: C8H17N5O3

Molecular Weight: 231.26

Molecule Type: Small molecule

Representations

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

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

Standard InChI:  InChI=1S/C8H17N5O3/c9-5(2-1-3-12-8(10)11)7(16)13-4-6(14)15/h5H,1-4,9H2,(H,13,16)(H,14,15)(H4,10,11,12)/t5-/m0/s1

Standard InChI Key:  XUUXCWCKKCZEAW-YFKPBYRVSA-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: 231.26

Molecular Weight (Monoisotopic): 231.1331

AlogP: -2.43

#Rotatable Bonds: 7

Polar Surface Area: 156.82

Molecular Species: ZWITTERION

HBA: 4

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.04

CX Basic pKa: 11.36

CX LogP: -4.32

CX LogD: -5.04

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.19

Np Likeness Score: 1.01

References

1. Vig BS, Stouch TR, Timoszyk JK, Quan Y, Wall DA, Smith RL, Faria TN..  (2006)  Human PEPT1 pharmacophore distinguishes between dipeptide transport and binding.,  49  (12): [PMID:16759105] [10.1021/jm0511029]

2. 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