ID: ALA307925

Max Phase: Preclinical

Molecular Formula: C9H15NO4

Molecular Weight: 201.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@@H]1CCC[C@H](C(=O)OC)N1

Standard InChI:  InChI=1S/C9H15NO4/c1-13-8(11)6-4-3-5-7(10-6)9(12)14-2/h6-7,10H,3-5H2,1-2H3/t6-,7+

Standard InChI Key:  DTBPRDQEECCDNY-KNVOCYPGSA-N

Molecule Features

Natural Product: Yes

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: 201.22

Molecular Weight (Monoisotopic): 201.1001

AlogP: -0.16

#Rotatable Bonds: 2

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.80

CX LogP: 0.33

CX LogD: 0.33

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.63

Np Likeness Score: 0.27

References

1. Couper L, McKendrick JE, Robins DJ, Chrystal EJ.  (1994)  Pyridine and piperidine derivatives as inhibitors of dihydrodipicolinic acid synthase, a key enzyme in the diaminopimelate pathway to l-lysine,  4  (19): [10.1016/0960-894X(94)85023-2]

2. Mitsakos V, Dobson RC, Pearce FG, Devenish SR, Evans GL, Burgess BR, Perugini MA, Gerrard JA, Hutton CA..  (2008)  Inhibiting dihydrodipicolinate synthase across species: towards specificity for pathogens?,  18  (2): [PMID:18054225] [10.1016/j.bmcl.2007.11.026]

Source

Source(1):

• Scientific Literature