(2R)-2,5-diamino-N-(1-(furan-2-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl)pentanamide

ID: ALA1940639

Chembl Id: CHEMBL1940639

PubChem CID: 57396599

Max Phase: Preclinical

Molecular Formula: C21H24N4O3

Molecular Weight: 380.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCC[C@@H](N)C(=O)NC(C(=O)Nc1ccc2ccccc2c1)c1ccco1

Standard InChI:  InChI=1S/C21H24N4O3/c22-11-3-7-17(23)20(26)25-19(18-8-4-12-28-18)21(27)24-16-10-9-14-5-1-2-6-15(14)13-16/h1-2,4-6,8-10,12-13,17,19H,3,7,11,22-23H2,(H,24,27)(H,25,26)/t17-,19?/m1/s1

Standard InChI Key:  QVXQAPGOJCQSAG-DUSLRRAJSA-N

Alternative Forms

1. Parent:

   

   ALA1940639

   (2R)-2,5-diamino-N-[1-(furan-2-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]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: 380.45

Molecular Weight (Monoisotopic): 380.1848

AlogP: 2.29

#Rotatable Bonds: 8

Polar Surface Area: 123.38

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.70

CX Basic pKa: 9.90

CX LogP: 1.05

CX LogD: -2.03

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -0.57

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