(2R)-1-(naphthalen-2-ylamino)-1-oxo-4-phenylbutan-2-yl 2,5-diaminopentanoate

ID: ALA1940638

Chembl Id: CHEMBL1940638

PubChem CID: 57401843

Max Phase: Preclinical

Molecular Formula: C25H29N3O3

Molecular Weight: 419.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCC[C@@H](N)C(=O)OC(CCc1ccccc1)C(=O)Nc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C25H29N3O3/c26-16-6-11-22(27)25(30)31-23(15-12-18-7-2-1-3-8-18)24(29)28-21-14-13-19-9-4-5-10-20(19)17-21/h1-5,7-10,13-14,17,22-23H,6,11-12,15-16,26-27H2,(H,28,29)/t22-,23?/m1/s1

Standard InChI Key:  WBIBPEKIBCUMPF-WTQRLHSKSA-N

Alternative Forms

1. Parent:

   

   ALA1940638

   [1-(naphthalen-2-ylamino)-1-oxo-4-phenylbutan-2-yl] (2R)-2,5-diaminopentanoate

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: 419.52

Molecular Weight (Monoisotopic): 419.2209

AlogP: 3.39

#Rotatable Bonds: 10

Polar Surface Area: 107.44

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.73

CX Basic pKa: 10.20

CX LogP: 3.56

CX LogD: 0.79

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -0.03

References

1. Okandeji BO, Greenwald DM, Wroten J, Sello JK..  (2011)  Synthesis and evaluation of inhibitors of bacterial drug efflux pumps of the major facilitator superfamily.,  19  (24): [PMID:22055717] [10.1016/j.bmc.2011.10.011]

Source

Source(1):

• Scientific Literature