ID: ALA4088929

Max Phase: Preclinical

Molecular Formula: C18H29ClN2O6

Molecular Weight: 368.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(O)c1c(O)c(=O)ccn1CCCCCCOC(=O)CCC(=O)CN.Cl

Standard InChI:  InChI=1S/C18H28N2O6.ClH/c1-13(21)17-18(25)15(23)8-10-20(17)9-4-2-3-5-11-26-16(24)7-6-14(22)12-19;/h8,10,13,21,25H,2-7,9,11-12,19H2,1H3;1H

Standard InChI Key:  DCXQSFKJSIGOPF-UHFFFAOYSA-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: 368.43

Molecular Weight (Monoisotopic): 368.1947

AlogP: 1.02

#Rotatable Bonds: 12

Polar Surface Area: 131.85

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.36

CX Basic pKa: 7.83

CX LogP: 0.43

CX LogD: -0.14

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.37

Np Likeness Score: -0.05

References

1. Battah S, Hider RC, MacRobert AJ, Dobbin PS, Zhou T..  (2017)  Hydroxypyridinone and 5-Aminolaevulinic Acid Conjugates for Photodynamic Therapy.,  60  (8): [PMID:28363026] [10.1021/acs.jmedchem.7b00346]

Source

Source(1):

• Scientific Literature