ID: ALA4066692

Max Phase: Preclinical

Molecular Formula: C18H29ClN2O7

Molecular Weight: 384.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1c(O)c(=O)ccn1CCOCCOCCOC(=O)CCC(=O)CN.Cl

Standard InChI:  InChI=1S/C18H28N2O7.ClH/c1-2-15-18(24)16(22)5-6-20(15)7-8-25-9-10-26-11-12-27-17(23)4-3-14(21)13-19;/h5-6,24H,2-4,7-13,19H2,1H3;1H

Standard InChI Key:  FWSHPZFARNKHOY-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: 384.43

Molecular Weight (Monoisotopic): 384.1897

AlogP: 0.00

#Rotatable Bonds: 14

Polar Surface Area: 130.08

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.54

CX Basic pKa: 7.83

CX LogP: 0.02

CX LogD: -0.55

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.34

Np Likeness Score: -0.30

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