ID: ALA267077

Max Phase: Preclinical

Molecular Formula: C8H14N2O4

Molecular Weight: 202.21

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C8H14N2O4/c1-4(2-5(9)7(11)12)3-6(10)8(13)14/h5-6H,1-3,9-10H2,(H,11,12)(H,13,14)/t5-,6+

Standard InChI Key:  XHOSYVGVHNEHGK-OLQVQODUSA-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: 202.21

Molecular Weight (Monoisotopic): 202.0954

AlogP: -0.85

#Rotatable Bonds: 6

Polar Surface Area: 126.64

Molecular Species: ZWITTERION

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.87

CX Basic pKa: 9.78

CX LogP: -5.61

CX LogD: -5.61

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.42

Np Likeness Score: 0.81

References

1. Girodeau JM, Agouridas C, Masson M, Pineau R, Le Goffic F..  (1986)  The lysine pathway as a target for a new genera of synthetic antibacterial antibiotics?,  29  (6): [PMID:3086556] [10.1021/jm00156a021]

Source

Source(1):

• Scientific Literature