ID: ALA3126227

Max Phase: Preclinical

Molecular Formula: C21H31F6N3O5

Molecular Weight: 291.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCN(Cc1ccccc1)C(=O)[C@@H](N)CCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C17H29N3O.2C2HF3O2/c1-2-3-13-20(14-15-9-5-4-6-10-15)17(21)16(19)11-7-8-12-18;2*3-2(4,5)1(6)7/h4-6,9-10,16H,2-3,7-8,11-14,18-19H2,1H3;2*(H,6,7)/t16-;;/m0../s1

Standard InChI Key:  CZAJOXRUQMUGHR-SQKCAUCHSA-N

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

Properties

Molecular Weight: 291.44

Molecular Weight (Monoisotopic): 291.2311

AlogP: 2.27

#Rotatable Bonds: 10

Polar Surface Area: 72.35

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.21

CX LogP: 1.98

CX LogD: -1.69

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: -0.43

References

1. Ghosh C, Manjunath GB, Akkapeddi P, Yarlagadda V, Hoque J, Uppu DS, Konai MM, Haldar J..  (2014)  Small molecular antibacterial peptoid mimics: the simpler the better!,  57  (4): [PMID:24479371] [10.1021/jm401680a]

Source

Source(1):

• Scientific Literature