ID: ALA2047304

Max Phase: Preclinical

Molecular Formula: C14H26ClN3O7

Molecular Weight: 347.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)O.Cl

Standard InChI:  InChI=1S/C14H25N3O7.ClH/c1-6(14(22)23)16-13(21)7(2)24-12-9(17-8(3)19)4-15-10(5-18)11(12)20;/h6-7,9-12,15,18,20H,4-5H2,1-3H3,(H,16,21)(H,17,19)(H,22,23);1H/t6-,7+,9-,10+,11+,12+;/m0./s1

Standard InChI Key:  QQDDJZAQSOYEME-ODPUZPCVSA-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: 347.37

Molecular Weight (Monoisotopic): 347.1693

AlogP: -2.82

#Rotatable Bonds: 7

Polar Surface Area: 157.22

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.69

CX Basic pKa: 8.15

CX LogP: -5.49

CX LogD: -5.55

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.29

Np Likeness Score: 0.84

References

1. Yamaguchi T, Blázquez B, Hesek D, Lee M, Llarrull LI, Boggess B, Oliver AG, Fisher JF, Mobashery S..  (2012)  Inhibitors for Bacterial Cell-Wall Recycling.,  3  (3): [PMID:22844551] [10.1021/ml2002746]

Source

Source(1):

• Scientific Literature