(2S)-2,5-diamino-N-(1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl)pentanamide

ID: ALA1940623

Chembl Id: CHEMBL1940623

PubChem CID: 57394728

Max Phase: Preclinical

Molecular Formula: C24H29N5O2

Molecular Weight: 419.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCC[C@H](N)C(=O)NC(CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1

Standard InChI:  InChI=1S/C24H29N5O2/c25-14-6-10-20(26)23(30)29-22(13-12-17-7-2-1-3-8-17)24(31)28-19-15-18-9-4-5-11-21(18)27-16-19/h1-5,7-9,11,15-16,20,22H,6,10,12-14,25-26H2,(H,28,31)(H,29,30)/t20-,22?/m0/s1

Standard InChI Key:  KUXYCYLURMIFID-AIBWNMTMSA-N

Alternative Forms

1. Parent:

   

   ALA1940623

   (2S)-2,5-diamino-N-[1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-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: 419.53

Molecular Weight (Monoisotopic): 419.2321

AlogP: 2.36

#Rotatable Bonds: 10

Polar Surface Area: 123.13

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.47

CX Basic pKa: 9.91

CX LogP: 2.00

CX LogD: -1.19

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -0.46

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