ID: ALA1689154

Max Phase: Preclinical

Molecular Formula: C13H26N2O4

Molecular Weight: 274.36

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C13H26N2O4/c1-4-5-6-9(14)11(16)12(17)15-10(13(18)19)7-8(2)3/h8-11,16H,4-7,14H2,1-3H3,(H,15,17)(H,18,19)/t9-,10+,11+/m1/s1

Standard InChI Key:  XXSHURCWLLVTBO-VWYCJHECSA-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: 274.36

Molecular Weight (Monoisotopic): 274.1893

AlogP: 0.48

#Rotatable Bonds: 9

Polar Surface Area: 112.65

Molecular Species: ZWITTERION

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.81

CX Basic pKa: 8.78

CX LogP: -1.34

CX LogD: -1.36

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.49

Np Likeness Score: 0.78

References

1. Velmourougane G, Harbut MB, Dalal S, McGowan S, Oellig CA, Meinhardt N, Whisstock JC, Klemba M, Greenbaum DC..  (2011)  Synthesis of new (-)-bestatin-based inhibitor libraries reveals a novel binding mode in the S1 pocket of the essential malaria M1 metalloaminopeptidase.,  54  (6): [PMID:21366301] [10.1021/jm101227t]

Source

Source(1):

• Scientific Literature