ID: ALA3707071

Max Phase: Preclinical

Molecular Formula: C19H21FN4O8

Molecular Weight: 452.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H](Cc1cccc(F)c1)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C19H21FN4O8/c20-9-3-1-2-8(6-9)7-10(21)16(28)23-12(18(29)30)15-13(26)14(27)17(32-15)24-5-4-11(25)22-19(24)31/h1-6,10,12-15,17,26-27H,7,21H2,(H,23,28)(H,29,30)(H,22,25,31)/t10-,12-,13-,14+,15+,17+/m0/s1

Standard InChI Key:  UEWKJZUPCARHPP-QCMJXSQVSA-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: 452.40

Molecular Weight (Monoisotopic): 452.1343

AlogP: -2.57

#Rotatable Bonds: 7

Polar Surface Area: 196.97

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.58

CX Basic pKa: 7.97

CX LogP: -3.84

CX LogD: -3.93

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: 0.46

References

1. Krainer E, Becker JM, Naider F..  (1991)  Synthesis and biological evaluation of dipeptidyl and tripeptidyl polyoxin and nikkomycin analogues as anticandidal prodrugs.,  34  (1): [PMID:1992114] [10.1021/jm00105a026]

Source

Source(1):

• Scientific Literature