ID: ALA1791437

Max Phase: Preclinical

Molecular Formula: C19H22N4O9

Molecular Weight: 450.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  NOC(Cc1ccccc1)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/C19H22N4O9/c20-32-10(8-9-4-2-1-3-5-9)16(27)22-12(18(28)29)15-13(25)14(26)17(31-15)23-7-6-11(24)21-19(23)30/h1-7,10,12-15,17,25-26H,8,20H2,(H,22,27)(H,28,29)(H,21,24,30)/t10?,12?,13-,14+,15+,17+/m0/s1

Standard InChI Key:  ZABGORAGJQHJAA-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: 450.40

Molecular Weight (Monoisotopic): 450.1387

AlogP: -2.77

#Rotatable Bonds: 8

Polar Surface Area: 206.20

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.48

CX Basic pKa: 3.83

CX LogP: -2.22

CX LogD: -4.90

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.23

Np Likeness Score: 0.83

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