(2R)-2,5-diamino-N-(1-(naphthalen-2-ylamino)-1-oxo-4-phenylbutan-2-yl)pentanamide

ID: ALA1940621

Chembl Id: CHEMBL1940621

PubChem CID: 57392992

Max Phase: Preclinical

Molecular Formula: C25H30N4O2

Molecular Weight: 418.54

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H30N4O2/c26-16-6-11-22(27)24(30)29-23(15-12-18-7-2-1-3-8-18)25(31)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,28,31)(H,29,30)/t22-,23?/m1/s1

Standard InChI Key:  UMRZDMGZKKABKI-WTQRLHSKSA-N

Alternative Forms

1. Parent:

   

   ALA1940621

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

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: 418.54

Molecular Weight (Monoisotopic): 418.2369

AlogP: 2.96

#Rotatable Bonds: 10

Polar Surface Area: 110.24

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.67

CX Basic pKa: 9.91

CX LogP: 2.83

CX LogD: -0.36

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -0.17

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