ID: ALA4099037

Max Phase: Preclinical

Molecular Formula: C18H29ClN2O5

Molecular Weight: 352.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1c(O)c(=O)ccn1CCCCCCOC(=O)CCC(=O)CN.Cl

Standard InChI:  InChI=1S/C18H28N2O5.ClH/c1-2-15-18(24)16(22)9-11-20(15)10-5-3-4-6-12-25-17(23)8-7-14(21)13-19;/h9,11,24H,2-8,10,12-13,19H2,1H3;1H

Standard InChI Key:  DKYBNGAXUBZPIQ-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: 352.43

Molecular Weight (Monoisotopic): 352.1998

AlogP: 1.53

#Rotatable Bonds: 12

Polar Surface Area: 111.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.84

CX Basic pKa: 7.83

CX LogP: 1.58

CX LogD: 1.01

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.44

Np Likeness Score: -0.10

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