ID: ALA2093128

Max Phase: Preclinical

Molecular Formula: C12H26NO4P

Molecular Weight: 279.32

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C12H26NO4P/c1-3-4-5-6-7-8-11(12(14)15)9-18(16,17)10(2)13/h10-11H,3-9,13H2,1-2H3,(H,14,15)(H,16,17)/t10-,11?/m0/s1

Standard InChI Key:  YPILDURZUUKHOF-VUWPPUDQSA-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: 279.32

Molecular Weight (Monoisotopic): 279.1599

AlogP: 2.62

#Rotatable Bonds: 10

Polar Surface Area: 100.62

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -0.06

CX Basic pKa: 9.87

CX LogP: 0.63

CX LogD: -1.67

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.42

Np Likeness Score: 0.72

References

1. Parsons WH, Patchett AA, Bull HG, Schoen WR, Taub D, Davidson J, Combs PL, Springer JP, Gadebusch H, Weissberger B..  (1988)  Phosphinic acid inhibitors of D-alanyl-D-alanine ligase.,  31  (9): [PMID:3137344] [10.1021/jm00117a017]

Source

Source(1):

• Scientific Literature