ID: ALA3707069

Max Phase: Preclinical

Molecular Formula: C15H23N5O9

Molecular Weight: 417.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCOC[C@H](N)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/C15H23N5O9/c16-2-4-28-5-6(17)12(24)19-8(14(25)26)11-9(22)10(23)13(29-11)20-3-1-7(21)18-15(20)27/h1,3,6,8-11,13,22-23H,2,4-5,16-17H2,(H,19,24)(H,25,26)(H,18,21,27)/t6-,8-,9-,10+,11+,13+/m0/s1

Standard InChI Key:  YKXHACQXQWHBNT-XQCAHXHJSA-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: 417.38

Molecular Weight (Monoisotopic): 417.1496

AlogP: -4.97

#Rotatable Bonds: 9

Polar Surface Area: 232.22

Molecular Species: ZWITTERION

HBA: 11

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.20

CX Basic pKa: 9.25

CX LogP: -7.04

CX LogD: -7.33

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.19

Np Likeness Score: 0.93

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