dilithium 2-[1-methylcarboxamido-2-phenyl-(1S)-ethylcarboxamido]-6-oxo-(2S)-heptanedioate

ID: ALA173513

Chembl Id: CHEMBL173513

PubChem CID: 10786589

Max Phase: Preclinical

Molecular Formula: C18H20Li2N2O7

Molecular Weight: 378.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC(=O)C(=O)[O-])C(=O)[O-].[Li+].[Li+]

Standard InChI:  InChI=1S/C18H22N2O7.2Li/c1-11(21)19-14(10-12-6-3-2-4-7-12)16(23)20-13(17(24)25)8-5-9-15(22)18(26)27;;/h2-4,6-7,13-14H,5,8-10H2,1H3,(H,19,21)(H,20,23)(H,24,25)(H,26,27);;/q;2*+1/p-2/t13-,14-;;/m0../s1

Standard InChI Key:  VVAJNWBMCJIYEU-AXEKQOJOSA-L

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

Calculated Properties

Molecular Weight: 378.38

Molecular Weight (Monoisotopic): 378.1427

AlogP: 0.13

#Rotatable Bonds: 11

Polar Surface Area: 149.87

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.78

CX Basic pKa: ┄

CX LogP: 0.74

CX LogD: -6.04

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: 0.36

References

1. Cox RJ, Schouten JA, Stentiford RA, Wareing KJ..  (1998)  Peptide inhibitors of N-succinyl diaminopimelic acid aminotransferase (DAP-AT): a novel class of antimicrobial compounds.,  8  (8): [PMID:9871517] [10.1016/s0960-894x(98)00149-8]

Source

Source(1):

• Scientific Literature