ID: ALA3707072

Max Phase: Preclinical

Molecular Formula: C18H23N5O11

Molecular Weight: 485.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)/C=C/C(=O)NC[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/C18H23N5O11/c1-33-10(26)3-2-8(24)20-6-7(19)15(29)22-11(17(30)31)14-12(27)13(28)16(34-14)23-5-4-9(25)21-18(23)32/h2-5,7,11-14,16,27-28H,6,19H2,1H3,(H,20,24)(H,22,29)(H,30,31)(H,21,25,32)/b3-2+/t7-,11-,12-,13+,14+,16+/m0/s1

Standard InChI Key:  YHXCEGHLWBJVNM-JNYGVKICSA-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: 485.41

Molecular Weight (Monoisotopic): 485.1394

AlogP: -5.10

#Rotatable Bonds: 9

Polar Surface Area: 252.37

Molecular Species: ACID

HBA: 12

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.39

CX Basic pKa: 7.42

CX LogP: -6.41

CX LogD: -6.67

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.13

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