ID: ALA1791441

Max Phase: Preclinical

Molecular Formula: C19H30N4O8

Molecular Weight: 442.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCNC(CC(C)C)C(=O)NC(C(=O)O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C19H30N4O8/c1-4-6-20-10(8-9(2)3)16(27)22-12(18(28)29)15-13(25)14(26)17(31-15)23-7-5-11(24)21-19(23)30/h5,7,9-10,12-15,17,20,25-26H,4,6,8H2,1-3H3,(H,22,27)(H,28,29)(H,21,24,30)/t10?,12?,13-,14+,15+,17+/m0/s1

Standard InChI Key:  RSHLVRTXULMMJX-UUOVCSJVSA-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: 442.47

Molecular Weight (Monoisotopic): 442.2064

AlogP: -1.86

#Rotatable Bonds: 10

Polar Surface Area: 182.98

Molecular Species: ZWITTERION

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.56

CX Basic pKa: 9.18

CX LogP: -3.28

CX LogD: -3.28

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.24

Np Likeness Score: 0.73

References

1. Shenbagamurthi P, Smith HA, Becker JM, Naider F..  (1986)  Synthesis and biological properties of chitin synthetase inhibitors resistant to cellular peptidases.,  29  (5): [PMID:2939243] [10.1021/jm00155a034]

Source

Source(1):

• Scientific Literature